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MLS000050517,ZINC00621432,SMR000076454,4-methyl-N-(2-phenylethyl)-1H-p

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摘 要:MLS000050517,ZINC00621432,SMR000076454,4-methyl-N-(2-phenylethyl)-1H-pyrazole-1-carbothioamide, 4-methyl-N-(2-phenylethyl)pyrazole-1-carbothioamide,Canonical SMILES: CC1=CN(N=C1)C(=S)NCCC2=CC=CC=C2,InChI: InChI=1/C13H15N3S/c1-11-9-15-16(10-11)13(17)1
[Synonyms]
MLS000050517
ZINC00621432
SMR000076454
4-methyl-N-(2-phenylethyl)-1H-pyrazole-1-carbothioamide

[Structure]
MLS000050517,ZINC00621432,SMR000076454,4-methyl-N-(2-phenylethyl)-1H-p

[ Properties Computed from Structure]
Molecular Weight245.3433 [g/mol]
Molecular FormulaC13H15N3S
XLogP2.3
H-Bond Donor1
H-Bond Acceptor1
Rotatable Bond Count3
Tautomer Count2
Exact Mass245.098668
MonoIsotopic Mass245.098668
Topological Polar Surface Area29.9
Heavy Atom Count17
Formal Charge0
Complexity251
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 4-methyl-N-(2-phenylethyl)pyrazole-1-carbothioamide
Canonical SMILES: CC1=CN(N=C1)C(=S)NCCC2=CC=CC=C2
InChI: InChI=1/C13H15N3S/c1-11-9-15-16(10-11)13(17)14-8-7-12-5-3-2-4-6-12/h2-6,
9-10H,7-8H2,1H3,(H,14,17)/f/h14H

 
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