2-[(Z)-(phenylcarbamothioylhydrazinylidene)methyl]benzoic acid

C15H13N3O2S — CID 6311480

IUPAC2-[(Z)-(phenylcarbamothioylhydrazinylidene)methyl]benzoic acid
SMILESO=C(O)c1ccccc1/C=N\NC(=S)Nc1ccccc1
InChIInChI=1S/C15H13N3O2S/c19-14(20)13-9-5-4-6-11(13)10-16-18-15(21)17-12-7-2-1-3-8-12/h1-10H,(H,19,20)(H2,17,18,21)/b16-10-
InChIKeyWIYRMWYUCHYYHR-YBEGLDIGSA-N
MW299.36 g/mol
LogP2.71
Rot. Bonds4

About 2-[(Z)-(phenylcarbamothioylhydrazinylidene)methyl]benzoic acid

2-[(Z)-(phenylcarbamothioylhydrazinylidene)methyl]benzoic acid (PubChem CID 6311480) has the molecular formula C15H13N3O2S and a molecular weight of 299.36 g/mol. Its IUPAC name is 2-[(Z)-(phenylcarbamothioylhydrazinylidene)methyl]benzoic acid.

Molecular Properties

Compound Name2-[(Z)-(phenylcarbamothioylhydrazinylidene)methyl]benzoic acid
PubChem CID6311480
Molecular FormulaC15H13N3O2S
Molecular Weight299.36 g/mol
Exact Mass299.07
IUPAC Name2-[(Z)-(phenylcarbamothioylhydrazinylidene)methyl]benzoic acid
SMILESO=C(O)c1ccccc1/C=N\NC(=S)Nc1ccccc1
InChIInChI=1S/C15H13N3O2S/c19-14(20)13-9-5-4-6-11(13)10-16-18-15(21)17-12-7-2-1-3-8-12/h1-10H,(H,19,20)(H2,17,18,21)/b16-10-
InChIKeyWIYRMWYUCHYYHR-YBEGLDIGSA-N
XLogP2.71
TPSA73.72 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 52.71
H-Bond Donors ≤ 53
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

1-[(Z)-naphthalen-1-ylmethylideneamino]-3-phenylthiourea
CID 5417284
2-[(dodecylcarbamothioylhydrazinylidene)methyl]benzoic acid
CID 3992206
2-[(E)-[[5-[(2Z)-2-[(2-carboxyphenyl)methylidene]hydrazinyl]-5-oxopentanoyl]hydrazinylidene]methyl]benzoic acid
CID 6861545
2-[(E)-(oxamoylhydrazinylidene)methyl]benzoic acid
CID 6907785
2-[[[5-[(2Z)-2-[(2-carboxyphenyl)methylidene]hydrazinyl]-5-oxopentanoyl]hydrazinylidene]methyl]benzoic acid
CID 5380791
1-[(E)-[2-hydroxy-5-methyl-3-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]-3-phenylthiourea
CID 135519262
2-[[methyl(phenylcarbamothioyl)hydrazinylidene]methyl]benzoic acid
CID 88772780
3-[[(2-fluorophenyl)methylideneamino]carbamothioylamino]benzoic acid
CID 5063629
2-[[(4-methylphenyl)hydrazinylidene]methyl]benzoic acid
CID 110840968
2-[(Z)-[(4-methylbenzoyl)hydrazinylidene]methyl]benzoic acid
CID 5418070
2-[(Z)-(cyclopentanecarbonylhydrazinylidene)methyl]benzoic acid
CID 26871360
2-[(Z)-[[(2S)-2-hydroxypropanoyl]hydrazinylidene]methyl]benzoic acid
CID 5403628

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-(phenylcarbamothioylhydrazinylidene)methyl]benzoic acid?
The IUPAC name of 2-[(Z)-(phenylcarbamothioylhydrazinylidene)methyl]benzoic acid (CID 6311480) is 2-[(Z)-(phenylcarbamothioylhydrazinylidene)methyl]benzoic acid.
What is the SMILES notation for 2-[(Z)-(phenylcarbamothioylhydrazinylidene)methyl]benzoic acid?
The canonical SMILES for 2-[(Z)-(phenylcarbamothioylhydrazinylidene)methyl]benzoic acid is O=C(O)c1ccccc1/C=N\NC(=S)Nc1ccccc1.
What is the InChIKey of 2-[(Z)-(phenylcarbamothioylhydrazinylidene)methyl]benzoic acid?
The InChIKey is WIYRMWYUCHYYHR-YBEGLDIGSA-N. The full InChI is InChI=1S/C15H13N3O2S/c19-14(20)13-9-5-4-6-11(13)10-16-18-15(21)17-12-7-2-1-3-8-12/h1-10H,(H,19,20)(H2,17,18,21)/b16-10-.
What are the key properties of 2-[(Z)-(phenylcarbamothioylhydrazinylidene)methyl]benzoic acid?
2-[(Z)-(phenylcarbamothioylhydrazinylidene)methyl]benzoic acid has a molecular weight of 299.36 g/mol, XLogP of 2.71, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-(phenylcarbamothioylhydrazinylidene)methyl]benzoic acid is sourced from PubChem (CID 6311480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).