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

C15H13N3O2S — CID 168534939

IUPAC2-[2-[(carbamothioylhydrazinylidene)methyl]phenyl]benzoic acid
SMILESNC(=S)NN=Cc1ccccc1-c1ccccc1C(=O)O
InChIInChI=1S/C15H13N3O2S/c16-15(21)18-17-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14(19)20/h1-9H,(H,19,20)(H3,16,18,21)
InChIKeyZLZYWCLSQUSIDI-UHFFFAOYSA-N
MW299.36 g/mol
LogP2.22
Rot. Bonds4

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

2-[2-[(carbamothioylhydrazinylidene)methyl]phenyl]benzoic acid (PubChem CID 168534939) has the molecular formula C15H13N3O2S and a molecular weight of 299.36 g/mol. Its IUPAC name is 2-[2-[(carbamothioylhydrazinylidene)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[(carbamothioylhydrazinylidene)methyl]phenyl]benzoic acid
PubChem CID168534939
Molecular FormulaC15H13N3O2S
Molecular Weight299.36 g/mol
Exact Mass299.07
IUPAC Name2-[2-[(carbamothioylhydrazinylidene)methyl]phenyl]benzoic acid
SMILESNC(=S)NN=Cc1ccccc1-c1ccccc1C(=O)O
InChIInChI=1S/C15H13N3O2S/c16-15(21)18-17-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14(19)20/h1-9H,(H,19,20)(H3,16,18,21)
InChIKeyZLZYWCLSQUSIDI-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-[3-[(carbamothioylhydrazinylidene)methyl]phenyl]benzoic acid
CID 168536180
2-[(E)-(oxamoylhydrazinylidene)methyl]benzoic acid
CID 6907785
2-[(Z)-(phenylcarbamothioylhydrazinylidene)methyl]benzoic acid
CID 6311480
[[2-[(carbamoylhydrazinylidene)methyl]phenyl]methylideneamino]urea
CID 91157967
[[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methylideneamino]thiourea
CID 168536260
3-[(carbamothioylhydrazinylidene)methyl]benzoic acid
CID 71395516
2-[2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzoic acid
CID 168617822
2-[(E)-[[5-[(2Z)-2-[(2-carboxyphenyl)methylidene]hydrazinyl]-5-oxopentanoyl]hydrazinylidene]methyl]benzoic acid
CID 6861545
2-[[[5-[(2Z)-2-[(2-carboxyphenyl)methylidene]hydrazinyl]-5-oxopentanoyl]hydrazinylidene]methyl]benzoic acid
CID 5380791
[[2-(3-methoxyphenyl)phenyl]methylideneamino]thiourea
CID 168534774
2-[(Z)-[[2-(4-aminophenyl)acetyl]hydrazinylidene]methyl]benzoic acid
CID 110515207
2-[5-[(E)-(carbamoylhydrazinylidene)methyl]furan-2-yl]benzoic acid
CID 97312608

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(carbamothioylhydrazinylidene)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[2-[(carbamothioylhydrazinylidene)methyl]phenyl]benzoic acid (CID 168534939) is 2-[2-[(carbamothioylhydrazinylidene)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[2-[(carbamothioylhydrazinylidene)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[2-[(carbamothioylhydrazinylidene)methyl]phenyl]benzoic acid is NC(=S)NN=Cc1ccccc1-c1ccccc1C(=O)O.
What is the InChIKey of 2-[2-[(carbamothioylhydrazinylidene)methyl]phenyl]benzoic acid?
The InChIKey is ZLZYWCLSQUSIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S/c16-15(21)18-17-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14(19)20/h1-9H,(H,19,20)(H3,16,18,21).
What are the key properties of 2-[2-[(carbamothioylhydrazinylidene)methyl]phenyl]benzoic acid?
2-[2-[(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-[2-[(carbamothioylhydrazinylidene)methyl]phenyl]benzoic acid is sourced from PubChem (CID 168534939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).