3-[(carbamothioylhydrazinylidene)methyl]benzoic acid

C9H9N3O2S — CID 71395516

IUPAC3-[(carbamothioylhydrazinylidene)methyl]benzoic acid
SMILESNC(=S)NN=Cc1cccc(C(=O)O)c1
InChIInChI=1S/C9H9N3O2S/c10-9(15)12-11-5-6-2-1-3-7(4-6)8(13)14/h1-5H,(H,13,14)(H3,10,12,15)
InChIKeyQJVYIAVPHNELIT-UHFFFAOYSA-N
MW223.26 g/mol
LogP0.55
Rot. Bonds3

About 3-[(carbamothioylhydrazinylidene)methyl]benzoic acid

3-[(carbamothioylhydrazinylidene)methyl]benzoic acid (PubChem CID 71395516) has the molecular formula C9H9N3O2S and a molecular weight of 223.26 g/mol. Its IUPAC name is 3-[(carbamothioylhydrazinylidene)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(carbamothioylhydrazinylidene)methyl]benzoic acid
PubChem CID71395516
Molecular FormulaC9H9N3O2S
Molecular Weight223.26 g/mol
Exact Mass223.04
IUPAC Name3-[(carbamothioylhydrazinylidene)methyl]benzoic acid
SMILESNC(=S)NN=Cc1cccc(C(=O)O)c1
InChIInChI=1S/C9H9N3O2S/c10-9(15)12-11-5-6-2-1-3-7(4-6)8(13)14/h1-5H,(H,13,14)(H3,10,12,15)
InChIKeyQJVYIAVPHNELIT-UHFFFAOYSA-N
XLogP0.55
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.26
LogP ≤ 50.55
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

3-[[[(E)-N'-[(3-carboxyphenyl)methylideneamino]carbamimidoyl]hydrazinylidene]methyl]benzoic acid
CID 118918902
[(E)-(3-nitrosophenyl)methylideneamino]thiourea
CID 19165032
2-[3-[(carbamothioylhydrazinylidene)methyl]phenyl]benzoic acid
CID 168536180
[(E)-(3-bromophenyl)methylideneamino]thiourea
CID 7695054
[(Z)-(3-methylphenyl)methylideneamino]thiourea
CID 5375307
3-[(E)-(cyclopentylcarbamothioylhydrazinylidene)methyl]benzoic acid
CID 16748618
[(E)-(3-cyanophenyl)methylideneamino]thiourea
CID 57461900
[[3-(trifluoromethoxy)phenyl]methylideneamino]thiourea
CID 168534153
3-[(E)-[[4-(dimethylamino)benzoyl]hydrazinylidene]methyl]benzoic acid
CID 127042960
[5-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate
CID 5416169
[3-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl] 4-methylbenzoate
CID 5426343
[(E)-benzylideneamino]thiourea;ethane;ethane;tungsten
CID 172958420

Frequently Asked Questions

What is the IUPAC name of 3-[(carbamothioylhydrazinylidene)methyl]benzoic acid?
The IUPAC name of 3-[(carbamothioylhydrazinylidene)methyl]benzoic acid (CID 71395516) is 3-[(carbamothioylhydrazinylidene)methyl]benzoic acid.
What is the SMILES notation for 3-[(carbamothioylhydrazinylidene)methyl]benzoic acid?
The canonical SMILES for 3-[(carbamothioylhydrazinylidene)methyl]benzoic acid is NC(=S)NN=Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(carbamothioylhydrazinylidene)methyl]benzoic acid?
The InChIKey is QJVYIAVPHNELIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2S/c10-9(15)12-11-5-6-2-1-3-7(4-6)8(13)14/h1-5H,(H,13,14)(H3,10,12,15).
What are the key properties of 3-[(carbamothioylhydrazinylidene)methyl]benzoic acid?
3-[(carbamothioylhydrazinylidene)methyl]benzoic acid has a molecular weight of 223.26 g/mol, XLogP of 0.55, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(carbamothioylhydrazinylidene)methyl]benzoic acid is sourced from PubChem (CID 71395516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).