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N'-propan-2-yl-N-(1-pyridin-3-ylethylideneamino)-1-,sulfanylmethanimi

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摘 要: N'-propan-2-yl-N-(1-pyridin-3-ylethylideneamino)-1-,sulfanylmethanimidamide,Canonical SMILES: CC(C)N=C(NN=C(C)C1=CN=CC=C1)S,InChI: InChI=1/C11H16N4S/c1-8(2)13-11(16)15-14-9(3)10-5-4-6-12-7-10/h4-8H,,1-3H3,(H2,13,15,16)/f/h15-16H/b13-11-,14-9u,Molecu
[Synonyms]

[Structure]
 N'-propan-2-yl-N-(1-pyridin-3-ylethylideneamino)-1-,sulfanylmethanimi

[ Properties Computed from Structure]
Molecular Weight236.33654 [g/mol]
Molecular FormulaC11H16N4S
XLogP2.8
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count4
Tautomer Count3
Exact Mass236.109567
MonoIsotopic Mass236.109567
Topological Polar Surface Area49.6
Heavy Atom Count16
Formal Charge0
Complexity273
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count1
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: N'-propan-2-yl-N-(1-pyridin-3-ylethylideneamino)-1-
sulfanylmethanimidamide
Canonical SMILES: CC(C)N=C(NN=C(C)C1=CN=CC=C1)S
InChI: InChI=1/C11H16N4S/c1-8(2)13-11(16)15-14-9(3)10-5-4-6-12-7-10/h4-8H,
1-3H3,(H2,13,15,16)/f/h15-16H/b13-11-,14-9u

 
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