3-[carbamoyl(sulfanyl)amino]-4-methylbenzoic acid

C9H10N2O3S — CID 87958788

IUPAC3-[carbamoyl(sulfanyl)amino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1N(S)C(N)=O
InChIInChI=1S/C9H10N2O3S/c1-5-2-3-6(8(12)13)4-7(5)11(15)9(10)14/h2-4,15H,1H3,(H2,10,14)(H,12,13)
InChIKeyZCMFFHIGKBLTRW-UHFFFAOYSA-N
MW226.26 g/mol
LogP1.42
Rot. Bonds2

About 3-[carbamoyl(sulfanyl)amino]-4-methylbenzoic acid

3-[carbamoyl(sulfanyl)amino]-4-methylbenzoic acid (PubChem CID 87958788) has the molecular formula C9H10N2O3S and a molecular weight of 226.26 g/mol. Its IUPAC name is 3-[carbamoyl(sulfanyl)amino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[carbamoyl(sulfanyl)amino]-4-methylbenzoic acid
PubChem CID87958788
Molecular FormulaC9H10N2O3S
Molecular Weight226.26 g/mol
Exact Mass226.04
IUPAC Name3-[carbamoyl(sulfanyl)amino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1N(S)C(N)=O
InChIInChI=1S/C9H10N2O3S/c1-5-2-3-6(8(12)13)4-7(5)11(15)9(10)14/h2-4,15H,1H3,(H2,10,14)(H,12,13)
InChIKeyZCMFFHIGKBLTRW-UHFFFAOYSA-N
XLogP1.42
TPSA83.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.26
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[carbamoyl(sulfanyl)amino]-4-methylbenzoic acid?
The IUPAC name of 3-[carbamoyl(sulfanyl)amino]-4-methylbenzoic acid (CID 87958788) is 3-[carbamoyl(sulfanyl)amino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[carbamoyl(sulfanyl)amino]-4-methylbenzoic acid?
The canonical SMILES for 3-[carbamoyl(sulfanyl)amino]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1N(S)C(N)=O.
What is the InChIKey of 3-[carbamoyl(sulfanyl)amino]-4-methylbenzoic acid?
The InChIKey is ZCMFFHIGKBLTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O3S/c1-5-2-3-6(8(12)13)4-7(5)11(15)9(10)14/h2-4,15H,1H3,(H2,10,14)(H,12,13).
What are the key properties of 3-[carbamoyl(sulfanyl)amino]-4-methylbenzoic acid?
3-[carbamoyl(sulfanyl)amino]-4-methylbenzoic acid has a molecular weight of 226.26 g/mol, XLogP of 1.42, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[carbamoyl(sulfanyl)amino]-4-methylbenzoic acid is sourced from PubChem (CID 87958788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).