2-[C-phenyl-N-[3-[[phenyl-(2-sulfanylphenyl)methylidene]amino]pyrazin-2-yl]carbonimidoyl]benzenethiol

C30H22N4S2 — CID 135961595

IUPAC2-[C-phenyl-N-[3-[[phenyl-(2-sulfanylphenyl)methylidene]amino]pyrazin-2-yl]carbonimidoyl]benzenethiol
SMILESSc1ccccc1/C(=N/c1nccnc1/N=C(\c1ccccc1)c1ccccc1S)c1ccccc1
InChIInChI=1S/C30H22N4S2/c35-25-17-9-7-15-23(25)27(21-11-3-1-4-12-21)33-29-30(32-20-19-31-29)34-28(22-13-5-2-6-14-22)24-16-8-10-18-26(24)36/h1-20,35-36H/b33-27+,34-28+
InChIKeyYWGSHXGVHHJPJU-SWMYPXFDSA-N
MW502.67 g/mol
LogP7.39
Rot. Bonds6

About 2-[C-phenyl-N-[3-[[phenyl-(2-sulfanylphenyl)methylidene]amino]pyrazin-2-yl]carbonimidoyl]benzenethiol

2-[C-phenyl-N-[3-[[phenyl-(2-sulfanylphenyl)methylidene]amino]pyrazin-2-yl]carbonimidoyl]benzenethiol (PubChem CID 135961595) has the molecular formula C30H22N4S2 and a molecular weight of 502.67 g/mol. Its IUPAC name is 2-[C-phenyl-N-[3-[[phenyl-(2-sulfanylphenyl)methylidene]amino]pyrazin-2-yl]carbonimidoyl]benzenethiol.

Molecular Properties

Compound Name2-[C-phenyl-N-[3-[[phenyl-(2-sulfanylphenyl)methylidene]amino]pyrazin-2-yl]carbonimidoyl]benzenethiol
PubChem CID135961595
Molecular FormulaC30H22N4S2
Molecular Weight502.67 g/mol
Exact Mass502.13
IUPAC Name2-[C-phenyl-N-[3-[[phenyl-(2-sulfanylphenyl)methylidene]amino]pyrazin-2-yl]carbonimidoyl]benzenethiol
SMILESSc1ccccc1/C(=N/c1nccnc1/N=C(\c1ccccc1)c1ccccc1S)c1ccccc1
InChIInChI=1S/C30H22N4S2/c35-25-17-9-7-15-23(25)27(21-11-3-1-4-12-21)33-29-30(32-20-19-31-29)34-28(22-13-5-2-6-14-22)24-16-8-10-18-26(24)36/h1-20,35-36H/b33-27+,34-28+
InChIKeyYWGSHXGVHHJPJU-SWMYPXFDSA-N
XLogP7.39
TPSA50.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.67
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[2-(benzhydrylideneamino)-3-pyridinyl]-cyclopropylmethanone
CID 165406060
2-sulfanylbenzoic acid
CID 5443
2-[N-[(1S,2S)-2-[[(2-hydroxyphenyl)-phenylmethylidene]amino]-1,2-diphenylethyl]-C-phenylcarbonimidoyl]phenol
CID 136694433
2-[N-[6-[(E)-[(2-carboxyphenyl)-phenylmethylidene]amino]-2-pyridinyl]-C-phenylcarbonimidoyl]benzoic acid
CID 139241806
(NZ)-N-[phenyl(pyridin-2-yl)methylidene]hydroxylamine
CID 135427108
2-hydroxy-N-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]benzamide
CID 6262559
2-[(E)-N-(benzhydrylideneamino)-C-methylcarbonimidoyl]phenol
CID 135775332
N-[(E)-3,3-diphenylprop-1-enyl]-1,1-diphenylmethanimine
CID 132538764
phenacyl 2-sulfanylbenzoate
CID 135032600
2-amino-3-[[phenyl(pyridin-2-yl)methylidene]amino]naphthalene-1,4-dione
CID 101381338
benzenethiol;2-sulfanylbenzenecarbothioic S-acid
CID 87477065
2-[[2-[(E)-(2-hydroxy-1,2-diphenylethylidene)amino]-3-pyridinyl]imino]-1,2-diphenylethanol
CID 176730887

Frequently Asked Questions

What is the IUPAC name of 2-[C-phenyl-N-[3-[[phenyl-(2-sulfanylphenyl)methylidene]amino]pyrazin-2-yl]carbonimidoyl]benzenethiol?
The IUPAC name of 2-[C-phenyl-N-[3-[[phenyl-(2-sulfanylphenyl)methylidene]amino]pyrazin-2-yl]carbonimidoyl]benzenethiol (CID 135961595) is 2-[C-phenyl-N-[3-[[phenyl-(2-sulfanylphenyl)methylidene]amino]pyrazin-2-yl]carbonimidoyl]benzenethiol.
What is the SMILES notation for 2-[C-phenyl-N-[3-[[phenyl-(2-sulfanylphenyl)methylidene]amino]pyrazin-2-yl]carbonimidoyl]benzenethiol?
The canonical SMILES for 2-[C-phenyl-N-[3-[[phenyl-(2-sulfanylphenyl)methylidene]amino]pyrazin-2-yl]carbonimidoyl]benzenethiol is Sc1ccccc1/C(=N/c1nccnc1/N=C(\c1ccccc1)c1ccccc1S)c1ccccc1.
What is the InChIKey of 2-[C-phenyl-N-[3-[[phenyl-(2-sulfanylphenyl)methylidene]amino]pyrazin-2-yl]carbonimidoyl]benzenethiol?
The InChIKey is YWGSHXGVHHJPJU-SWMYPXFDSA-N. The full InChI is InChI=1S/C30H22N4S2/c35-25-17-9-7-15-23(25)27(21-11-3-1-4-12-21)33-29-30(32-20-19-31-29)34-28(22-13-5-2-6-14-22)24-16-8-10-18-26(24)36/h1-20,35-36H/b33-27+,34-28+.
What are the key properties of 2-[C-phenyl-N-[3-[[phenyl-(2-sulfanylphenyl)methylidene]amino]pyrazin-2-yl]carbonimidoyl]benzenethiol?
2-[C-phenyl-N-[3-[[phenyl-(2-sulfanylphenyl)methylidene]amino]pyrazin-2-yl]carbonimidoyl]benzenethiol has a molecular weight of 502.67 g/mol, XLogP of 7.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[C-phenyl-N-[3-[[phenyl-(2-sulfanylphenyl)methylidene]amino]pyrazin-2-yl]carbonimidoyl]benzenethiol is sourced from PubChem (CID 135961595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).