4-[2-[(3,4-dimethylphenyl)carbamothioyl]hydrazinyl]-3-nitrobenzoic acid

C16H16N4O4S — CID 23723088

IUPAC4-[2-[(3,4-dimethylphenyl)carbamothioyl]hydrazinyl]-3-nitrobenzoic acid
SMILESCc1ccc(NC(=S)NNc2ccc(C(=O)O)cc2[N+](=O)[O-])cc1C
InChIInChI=1S/C16H16N4O4S/c1-9-3-5-12(7-10(9)2)17-16(25)19-18-13-6-4-11(15(21)22)8-14(13)20(23)24/h3-8,18H,1-2H3,(H,21,22)(H2,17,19,25)
InChIKeyUCFUCTDJCXWQDQ-UHFFFAOYSA-N
MW360.40 g/mol
LogP3.22
Rot. Bonds5

About 4-[2-[(3,4-dimethylphenyl)carbamothioyl]hydrazinyl]-3-nitrobenzoic acid

4-[2-[(3,4-dimethylphenyl)carbamothioyl]hydrazinyl]-3-nitrobenzoic acid (PubChem CID 23723088) has the molecular formula C16H16N4O4S and a molecular weight of 360.40 g/mol. Its IUPAC name is 4-[2-[(3,4-dimethylphenyl)carbamothioyl]hydrazinyl]-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-[2-[(3,4-dimethylphenyl)carbamothioyl]hydrazinyl]-3-nitrobenzoic acid
PubChem CID23723088
Molecular FormulaC16H16N4O4S
Molecular Weight360.40 g/mol
Exact Mass360.09
IUPAC Name4-[2-[(3,4-dimethylphenyl)carbamothioyl]hydrazinyl]-3-nitrobenzoic acid
SMILESCc1ccc(NC(=S)NNc2ccc(C(=O)O)cc2[N+](=O)[O-])cc1C
InChIInChI=1S/C16H16N4O4S/c1-9-3-5-12(7-10(9)2)17-16(25)19-18-13-6-4-11(15(21)22)8-14(13)20(23)24/h3-8,18H,1-2H3,(H,21,22)(H2,17,19,25)
InChIKeyUCFUCTDJCXWQDQ-UHFFFAOYSA-N
XLogP3.22
TPSA116.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_D(8)', 'substructure': 'N/A'}, {'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-(3,4-dimethylphenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea
CID 7941413
4-(3,4-dimethylanilino)-3-nitrobenzamide
CID 4876320
N-[(3,4-dimethylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 22775998
N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 1339283
1-(4-acetylphenyl)-3-(4-morpholin-4-ylsulfonyl-2-nitroanilino)thiourea
CID 5161325
4-(2,2-dimethylhydrazinyl)-3-nitrobenzoic acid
CID 83015837
N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-methoxy-3-nitrobenzamide
CID 1139335
4-methyl-N-[(4-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 2198865
4-anilino-3-nitrobenzoic acid
CID 3824366
4-[2-[(3,4-dimethylphenyl)carbamoyl]hydrazinyl]benzoic acid
CID 51062889
4-(4-methyl-2-nitroanilino)benzoic acid
CID 43172016
4-(3,4-dimethylanilino)-3-methylbenzoic acid
CID 63538637

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3,4-dimethylphenyl)carbamothioyl]hydrazinyl]-3-nitrobenzoic acid?
The IUPAC name of 4-[2-[(3,4-dimethylphenyl)carbamothioyl]hydrazinyl]-3-nitrobenzoic acid (CID 23723088) is 4-[2-[(3,4-dimethylphenyl)carbamothioyl]hydrazinyl]-3-nitrobenzoic acid.
What is the SMILES notation for 4-[2-[(3,4-dimethylphenyl)carbamothioyl]hydrazinyl]-3-nitrobenzoic acid?
The canonical SMILES for 4-[2-[(3,4-dimethylphenyl)carbamothioyl]hydrazinyl]-3-nitrobenzoic acid is Cc1ccc(NC(=S)NNc2ccc(C(=O)O)cc2[N+](=O)[O-])cc1C.
What is the InChIKey of 4-[2-[(3,4-dimethylphenyl)carbamothioyl]hydrazinyl]-3-nitrobenzoic acid?
The InChIKey is UCFUCTDJCXWQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O4S/c1-9-3-5-12(7-10(9)2)17-16(25)19-18-13-6-4-11(15(21)22)8-14(13)20(23)24/h3-8,18H,1-2H3,(H,21,22)(H2,17,19,25).
What are the key properties of 4-[2-[(3,4-dimethylphenyl)carbamothioyl]hydrazinyl]-3-nitrobenzoic acid?
4-[2-[(3,4-dimethylphenyl)carbamothioyl]hydrazinyl]-3-nitrobenzoic acid has a molecular weight of 360.40 g/mol, XLogP of 3.22, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3,4-dimethylphenyl)carbamothioyl]hydrazinyl]-3-nitrobenzoic acid is sourced from PubChem (CID 23723088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).