4-[[(3-nitrophenyl)carbamothioylamino]methyl]benzoic acid

C15H13N3O4S — CID 17383830

IUPAC4-[[(3-nitrophenyl)carbamothioylamino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=S)Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H13N3O4S/c19-14(20)11-6-4-10(5-7-11)9-16-15(23)17-12-2-1-3-13(8-12)18(21)22/h1-8H,9H2,(H,19,20)(H2,16,17,23)
InChIKeyFVQYHQXPXPBCJC-UHFFFAOYSA-N
MW331.35 g/mol
LogP2.78
Rot. Bonds5

About 4-[[(3-nitrophenyl)carbamothioylamino]methyl]benzoic acid

4-[[(3-nitrophenyl)carbamothioylamino]methyl]benzoic acid (PubChem CID 17383830) has the molecular formula C15H13N3O4S and a molecular weight of 331.35 g/mol. Its IUPAC name is 4-[[(3-nitrophenyl)carbamothioylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(3-nitrophenyl)carbamothioylamino]methyl]benzoic acid
PubChem CID17383830
Molecular FormulaC15H13N3O4S
Molecular Weight331.35 g/mol
Exact Mass331.06
IUPAC Name4-[[(3-nitrophenyl)carbamothioylamino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=S)Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H13N3O4S/c19-14(20)11-6-4-10(5-7-11)9-16-15(23)17-12-2-1-3-13(8-12)18(21)22/h1-8H,9H2,(H,19,20)(H2,16,17,23)
InChIKeyFVQYHQXPXPBCJC-UHFFFAOYSA-N
XLogP2.78
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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-[(4-methoxyphenyl)methyl]-3-(3-nitrophenyl)thiourea
CID 8620175
1-[(4-nitrophenyl)methyl]-3-phenylthiourea
CID 135077106
4-ethyl-N-[(3-nitrophenyl)carbamothioyl]benzamide
CID 17099908
4-[[[(Z)-2-cyano-3-(3-nitroanilino)-3-oxoprop-1-enyl]amino]methyl]benzoic acid
CID 108853396
3-[(3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 4504875
N-[[4-(dimethylamino)phenyl]methyl]-N'-(3-nitrophenyl)oxamide
CID 71894770
4-N-(3-nitrophenyl)-1-N-[2-[[4-[(3-nitrophenyl)carbamoyl]benzoyl]amino]ethyl]benzene-1,4-dicarboxamide
CID 22152538
1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(3-nitrophenyl)thiourea
CID 2208456
N-benzyl-3-[(4-nitrobenzoyl)amino]benzamide
CID 28638777
N-benzyl-3-nitro(11C)benzamide
CID 71606846
1-(4-fluorophenyl)-3-(3-nitrophenyl)thiourea
CID 832896
1-(3-nitrophenyl)-3-(pyridine-4-carbonylamino)thiourea
CID 86572691

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-nitrophenyl)carbamothioylamino]methyl]benzoic acid?
The IUPAC name of 4-[[(3-nitrophenyl)carbamothioylamino]methyl]benzoic acid (CID 17383830) is 4-[[(3-nitrophenyl)carbamothioylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(3-nitrophenyl)carbamothioylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[(3-nitrophenyl)carbamothioylamino]methyl]benzoic acid is O=C(O)c1ccc(CNC(=S)Nc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-[[(3-nitrophenyl)carbamothioylamino]methyl]benzoic acid?
The InChIKey is FVQYHQXPXPBCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O4S/c19-14(20)11-6-4-10(5-7-11)9-16-15(23)17-12-2-1-3-13(8-12)18(21)22/h1-8H,9H2,(H,19,20)(H2,16,17,23).
What are the key properties of 4-[[(3-nitrophenyl)carbamothioylamino]methyl]benzoic acid?
4-[[(3-nitrophenyl)carbamothioylamino]methyl]benzoic acid has a molecular weight of 331.35 g/mol, XLogP of 2.78, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-nitrophenyl)carbamothioylamino]methyl]benzoic acid is sourced from PubChem (CID 17383830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).