4-[(E)-(phenylhydrazinylidene)methyl]benzenecarbothioamide

C14H13N3S — CID 54604425

IUPAC4-[(E)-(phenylhydrazinylidene)methyl]benzenecarbothioamide
SMILESNC(=S)c1ccc(/C=N/Nc2ccccc2)cc1
InChIInChI=1S/C14H13N3S/c15-14(18)12-8-6-11(7-9-12)10-16-17-13-4-2-1-3-5-13/h1-10,17H,(H2,15,18)/b16-10+
InChIKeyVEMJWFGEYAKXTD-MHWRWJLKSA-N
MW255.35 g/mol
LogP2.77
Rot. Bonds4

About 4-[(E)-(phenylhydrazinylidene)methyl]benzenecarbothioamide

4-[(E)-(phenylhydrazinylidene)methyl]benzenecarbothioamide (PubChem CID 54604425) has the molecular formula C14H13N3S and a molecular weight of 255.35 g/mol. Its IUPAC name is 4-[(E)-(phenylhydrazinylidene)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-[(E)-(phenylhydrazinylidene)methyl]benzenecarbothioamide
PubChem CID54604425
Molecular FormulaC14H13N3S
Molecular Weight255.35 g/mol
Exact Mass255.08
IUPAC Name4-[(E)-(phenylhydrazinylidene)methyl]benzenecarbothioamide
SMILESNC(=S)c1ccc(/C=N/Nc2ccccc2)cc1
InChIInChI=1S/C14H13N3S/c15-14(18)12-8-6-11(7-9-12)10-16-17-13-4-2-1-3-5-13/h1-10,17H,(H2,15,18)/b16-10+
InChIKeyVEMJWFGEYAKXTD-MHWRWJLKSA-N
XLogP2.77
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.35
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[(pyridin-2-ylhydrazinylidene)methyl]benzenecarbothioamide
CID 4551729
N-[(Z)-(4-phenylphenyl)methylideneamino]aniline
CID 5356673
4-anilinobenzenecarbothioamide
CID 3008553
4-(2-benzylidenehydrazinyl)benzoic acid
CID 66776702
N-[[4-(4-fluorophenoxy)phenyl]methylideneamino]aniline
CID 169381600
(4-methylpiperazin-1-yl)-[4-[(phenylhydrazinylidene)methyl]phenyl]methanone
CID 169383570
(2E)-N'-anilino-2-(phenylhydrazinylidene)ethanimidamide
CID 15309595
2-amino-5-[(phenylhydrazinylidene)methyl]benzonitrile
CID 169384043
N-[(Z)-(3,4-difluorophenyl)methylideneamino]aniline
CID 6107807
2-iodo-4-[(Z)-(phenylhydrazinylidene)methyl]phenol
CID 137080181
2-bromo-4-[(E)-(phenylhydrazinylidene)methyl]phenol
CID 135683062
3-[2-[(4-fluorophenyl)methylidene]hydrazinyl]benzoic acid
CID 78596939

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(phenylhydrazinylidene)methyl]benzenecarbothioamide?
The IUPAC name of 4-[(E)-(phenylhydrazinylidene)methyl]benzenecarbothioamide (CID 54604425) is 4-[(E)-(phenylhydrazinylidene)methyl]benzenecarbothioamide.
What is the SMILES notation for 4-[(E)-(phenylhydrazinylidene)methyl]benzenecarbothioamide?
The canonical SMILES for 4-[(E)-(phenylhydrazinylidene)methyl]benzenecarbothioamide is NC(=S)c1ccc(/C=N/Nc2ccccc2)cc1.
What is the InChIKey of 4-[(E)-(phenylhydrazinylidene)methyl]benzenecarbothioamide?
The InChIKey is VEMJWFGEYAKXTD-MHWRWJLKSA-N. The full InChI is InChI=1S/C14H13N3S/c15-14(18)12-8-6-11(7-9-12)10-16-17-13-4-2-1-3-5-13/h1-10,17H,(H2,15,18)/b16-10+.
What are the key properties of 4-[(E)-(phenylhydrazinylidene)methyl]benzenecarbothioamide?
4-[(E)-(phenylhydrazinylidene)methyl]benzenecarbothioamide has a molecular weight of 255.35 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(phenylhydrazinylidene)methyl]benzenecarbothioamide is sourced from PubChem (CID 54604425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).