2-[3-[(carbamothioylhydrazinylidene)methyl]phenyl]benzoic acid

C15H13N3O2S — CID 168536180

IUPAC2-[3-[(carbamothioylhydrazinylidene)methyl]phenyl]benzoic acid
SMILESNC(=S)NN=Cc1cccc(-c2ccccc2C(=O)O)c1
InChIInChI=1S/C15H13N3O2S/c16-15(21)18-17-9-10-4-3-5-11(8-10)12-6-1-2-7-13(12)14(19)20/h1-9H,(H,19,20)(H3,16,18,21)
InChIKeyQSIUBXYOLUHACO-UHFFFAOYSA-N
MW299.36 g/mol
LogP2.22
Rot. Bonds4

About 2-[3-[(carbamothioylhydrazinylidene)methyl]phenyl]benzoic acid

2-[3-[(carbamothioylhydrazinylidene)methyl]phenyl]benzoic acid (PubChem CID 168536180) has the molecular formula C15H13N3O2S and a molecular weight of 299.36 g/mol. Its IUPAC name is 2-[3-[(carbamothioylhydrazinylidene)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[3-[(carbamothioylhydrazinylidene)methyl]phenyl]benzoic acid
PubChem CID168536180
Molecular FormulaC15H13N3O2S
Molecular Weight299.36 g/mol
Exact Mass299.07
IUPAC Name2-[3-[(carbamothioylhydrazinylidene)methyl]phenyl]benzoic acid
SMILESNC(=S)NN=Cc1cccc(-c2ccccc2C(=O)O)c1
InChIInChI=1S/C15H13N3O2S/c16-15(21)18-17-9-10-4-3-5-11(8-10)12-6-1-2-7-13(12)14(19)20/h1-9H,(H,19,20)(H3,16,18,21)
InChIKeyQSIUBXYOLUHACO-UHFFFAOYSA-N
XLogP2.22
TPSA87.71 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 ≤ 52.22
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

2-[2-[(carbamothioylhydrazinylidene)methyl]phenyl]benzoic acid
CID 168534939
3-[(carbamothioylhydrazinylidene)methyl]benzoic acid
CID 71395516
[(3-fluoro-4-phenylphenyl)methylideneamino]thiourea
CID 168534334
[(E)-(3-nitrosophenyl)methylideneamino]thiourea
CID 19165032
[(E)-(4-phenylphenyl)methylideneamino]thiourea;hydrate
CID 139078865
[[3-[4-(hydroxymethyl)phenyl]phenyl]methylideneamino]thiourea
CID 168534984
[(E)-(3-bromophenyl)methylideneamino]thiourea
CID 7695054
[(Z)-(3-methylphenyl)methylideneamino]thiourea
CID 5375307
[[3-(1,2,4-oxadiazol-3-yl)phenyl]methylideneamino]thiourea
CID 168535172
[(E)-benzylideneamino]urea
CID 6861419
[(E)-benzylideneamino]thiourea;ethane;ethane;tungsten
CID 172958420
2-[3-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl]benzoic acid
CID 168631010

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(carbamothioylhydrazinylidene)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[3-[(carbamothioylhydrazinylidene)methyl]phenyl]benzoic acid (CID 168536180) is 2-[3-[(carbamothioylhydrazinylidene)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[3-[(carbamothioylhydrazinylidene)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[3-[(carbamothioylhydrazinylidene)methyl]phenyl]benzoic acid is NC(=S)NN=Cc1cccc(-c2ccccc2C(=O)O)c1.
What is the InChIKey of 2-[3-[(carbamothioylhydrazinylidene)methyl]phenyl]benzoic acid?
The InChIKey is QSIUBXYOLUHACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S/c16-15(21)18-17-9-10-4-3-5-11(8-10)12-6-1-2-7-13(12)14(19)20/h1-9H,(H,19,20)(H3,16,18,21).
What are the key properties of 2-[3-[(carbamothioylhydrazinylidene)methyl]phenyl]benzoic acid?
2-[3-[(carbamothioylhydrazinylidene)methyl]phenyl]benzoic acid has a molecular weight of 299.36 g/mol, XLogP of 2.22, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(carbamothioylhydrazinylidene)methyl]phenyl]benzoic acid is sourced from PubChem (CID 168536180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).