4-[carbamoyl(sulfanyl)amino]benzoic acid

C8H8N2O3S — CID 57145300

IUPAC4-[carbamoyl(sulfanyl)amino]benzoic acid
SMILESNC(=O)N(S)c1ccc(C(=O)O)cc1
InChIInChI=1S/C8H8N2O3S/c9-8(13)10(14)6-3-1-5(2-4-6)7(11)12/h1-4,14H,(H2,9,13)(H,11,12)
InChIKeyNHNXJBSBMUBPBQ-UHFFFAOYSA-N
MW212.23 g/mol
LogP1.11
Rot. Bonds2

About 4-[carbamoyl(sulfanyl)amino]benzoic acid

4-[carbamoyl(sulfanyl)amino]benzoic acid (PubChem CID 57145300) has the molecular formula C8H8N2O3S and a molecular weight of 212.23 g/mol. Its IUPAC name is 4-[carbamoyl(sulfanyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[carbamoyl(sulfanyl)amino]benzoic acid
PubChem CID57145300
Molecular FormulaC8H8N2O3S
Molecular Weight212.23 g/mol
Exact Mass212.03
IUPAC Name4-[carbamoyl(sulfanyl)amino]benzoic acid
SMILESNC(=O)N(S)c1ccc(C(=O)O)cc1
InChIInChI=1S/C8H8N2O3S/c9-8(13)10(14)6-3-1-5(2-4-6)7(11)12/h1-4,14H,(H2,9,13)(H,11,12)
InChIKeyNHNXJBSBMUBPBQ-UHFFFAOYSA-N
XLogP1.11
TPSA83.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.23
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

oxophosphane;terephthalic acid
CID 175391404
3-[carbamoyl(sulfanyl)amino]-4-methylbenzoic acid
CID 87958788
terephthalic acid
CID 160582437
chromium;terephthalic acid
CID 87187082
bismuthane;terephthalic acid
CID 173299583
terephthalic acid;dihydrofluoride
CID 70485309
1-[4-(2-aminoethoxy)phenyl]-1-sulfanylurea
CID 57149872
4-[butan-2-yl(carbamoyl)amino]benzoic acid
CID 67181418
4-(dimethylamino)benzoic acid;hydrochloride
CID 67236590
CID 69397190
CID 69397190
potassium;terephthalic acid;hydroxide
CID 157415014
silver;terephthalic acid;zinc
CID 88512761

Frequently Asked Questions

What is the IUPAC name of 4-[carbamoyl(sulfanyl)amino]benzoic acid?
The IUPAC name of 4-[carbamoyl(sulfanyl)amino]benzoic acid (CID 57145300) is 4-[carbamoyl(sulfanyl)amino]benzoic acid.
What is the SMILES notation for 4-[carbamoyl(sulfanyl)amino]benzoic acid?
The canonical SMILES for 4-[carbamoyl(sulfanyl)amino]benzoic acid is NC(=O)N(S)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[carbamoyl(sulfanyl)amino]benzoic acid?
The InChIKey is NHNXJBSBMUBPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O3S/c9-8(13)10(14)6-3-1-5(2-4-6)7(11)12/h1-4,14H,(H2,9,13)(H,11,12).
What are the key properties of 4-[carbamoyl(sulfanyl)amino]benzoic acid?
4-[carbamoyl(sulfanyl)amino]benzoic acid has a molecular weight of 212.23 g/mol, XLogP of 1.11, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[carbamoyl(sulfanyl)amino]benzoic acid is sourced from PubChem (CID 57145300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).