4-(carbamothioylamino)-3-methoxybenzoic acid

C9H10N2O3S — CID 91875438

IUPAC4-(carbamothioylamino)-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1NC(N)=S
InChIInChI=1S/C9H10N2O3S/c1-14-7-4-5(8(12)13)2-3-6(7)11-9(10)15/h2-4H,1H3,(H,12,13)(H3,10,11,15)
InChIKeyXOVNYHMVEWXGQU-UHFFFAOYSA-N
MW226.26 g/mol
LogP1.05
Rot. Bonds3

About 4-(carbamothioylamino)-3-methoxybenzoic acid

4-(carbamothioylamino)-3-methoxybenzoic acid (PubChem CID 91875438) has the molecular formula C9H10N2O3S and a molecular weight of 226.26 g/mol. Its IUPAC name is 4-(carbamothioylamino)-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-(carbamothioylamino)-3-methoxybenzoic acid
PubChem CID91875438
Molecular FormulaC9H10N2O3S
Molecular Weight226.26 g/mol
Exact Mass226.04
IUPAC Name4-(carbamothioylamino)-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1NC(N)=S
InChIInChI=1S/C9H10N2O3S/c1-14-7-4-5(8(12)13)2-3-6(7)11-9(10)15/h2-4H,1H3,(H,12,13)(H3,10,11,15)
InChIKeyXOVNYHMVEWXGQU-UHFFFAOYSA-N
XLogP1.05
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.26
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-4-(methoxycarbonylamino)benzoic acid
CID 58375560
4-[[(2R)-2-aminopropanoyl]amino]-3-methoxybenzoic acid
CID 167188995
4-[(2-chloroacetyl)amino]-3-methoxybenzoic acid
CID 19099511
4-[(4-carboxy-2-methoxyanilino)sulfanylamino]-3-methoxybenzoic acid
CID 167476178
4-(2-hydroxyhydrazinyl)-3-methoxybenzoic acid
CID 176970330
3-methoxy-4-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168606277
3-(carbamothioylamino)-4-(2-methylpropoxy)benzoic acid
CID 169357649
3,4-dimethoxybenzoic acid;methanol
CID 144580050
(4-carboxy-2-methoxyanilino)-dihydroxy-methylazanium
CID 176970364
4-tert-butyl-3-(carbamothioylamino)benzoic acid
CID 169358028
4-[(6,6-dimethyl-5-oxoheptanoyl)amino]-3-methoxybenzoic acid
CID 166390559
4-[(4-fluoro-2-methylbenzoyl)amino]-3-methoxybenzoic acid
CID 137374056

Frequently Asked Questions

What is the IUPAC name of 4-(carbamothioylamino)-3-methoxybenzoic acid?
The IUPAC name of 4-(carbamothioylamino)-3-methoxybenzoic acid (CID 91875438) is 4-(carbamothioylamino)-3-methoxybenzoic acid.
What is the SMILES notation for 4-(carbamothioylamino)-3-methoxybenzoic acid?
The canonical SMILES for 4-(carbamothioylamino)-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1NC(N)=S.
What is the InChIKey of 4-(carbamothioylamino)-3-methoxybenzoic acid?
The InChIKey is XOVNYHMVEWXGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O3S/c1-14-7-4-5(8(12)13)2-3-6(7)11-9(10)15/h2-4H,1H3,(H,12,13)(H3,10,11,15).
What are the key properties of 4-(carbamothioylamino)-3-methoxybenzoic acid?
4-(carbamothioylamino)-3-methoxybenzoic acid has a molecular weight of 226.26 g/mol, XLogP of 1.05, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(carbamothioylamino)-3-methoxybenzoic acid is sourced from PubChem (CID 91875438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).