3-[(1,1-dioxothiolan-3-yl)carbamoylamino]-4-methylbenzoic acid

C13H16N2O5S — CID 61182175

IUPAC3-[(1,1-dioxothiolan-3-yl)carbamoylamino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C13H16N2O5S/c1-8-2-3-9(12(16)17)6-11(8)15-13(18)14-10-4-5-21(19,20)7-10/h2-3,6,10H,4-5,7H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyWXQUBQGVWHUUJE-UHFFFAOYSA-N
MW312.35 g/mol
LogP1.00
Rot. Bonds3

About 3-[(1,1-dioxothiolan-3-yl)carbamoylamino]-4-methylbenzoic acid

3-[(1,1-dioxothiolan-3-yl)carbamoylamino]-4-methylbenzoic acid (PubChem CID 61182175) has the molecular formula C13H16N2O5S and a molecular weight of 312.35 g/mol. Its IUPAC name is 3-[(1,1-dioxothiolan-3-yl)carbamoylamino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[(1,1-dioxothiolan-3-yl)carbamoylamino]-4-methylbenzoic acid
PubChem CID61182175
Molecular FormulaC13H16N2O5S
Molecular Weight312.35 g/mol
Exact Mass312.08
IUPAC Name3-[(1,1-dioxothiolan-3-yl)carbamoylamino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C13H16N2O5S/c1-8-2-3-9(12(16)17)6-11(8)15-13(18)14-10-4-5-21(19,20)7-10/h2-3,6,10H,4-5,7H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyWXQUBQGVWHUUJE-UHFFFAOYSA-N
XLogP1.00
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-N-(2,5-dimethylphenyl)-1-N-(1,1-dioxothiolan-3-yl)benzene-1,4-dicarboxamide
CID 109048143
4-methyl-3-[(3-methylcyclohexyl)carbamoylamino]benzoic acid
CID 61198764
N-(1,1-dioxothiolan-3-yl)-3-hydroxy-4-methylbenzamide
CID 43176544
2-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzoic acid
CID 61182882
4-methyl-3-[(6-oxopiperidin-3-yl)carbamoylamino]benzoic acid
CID 63663220
methyl 3-[(1,1-dioxothiolan-3-yl)amino]-4-methylbenzoate
CID 60708633
3-[(2-hydroxycyclohexyl)carbamoylamino]-4-methylbenzoic acid
CID 62360558
1-(3-bromo-2-methylphenyl)-3-[(3S)-1,1-dioxothiolan-3-yl]urea
CID 124606142
1-(1,1-dioxothiolan-3-yl)-3-(2-hydroxyphenyl)urea
CID 102566980
4-[(1,1-dioxothian-3-yl)carbamoylamino]benzoic acid
CID 63923964
1-N-(2,5-dimethylphenyl)-2-N-(1,1-dioxothiolan-3-yl)cyclopropane-1,2-dicarboxamide
CID 109138199
N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 40634625

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxothiolan-3-yl)carbamoylamino]-4-methylbenzoic acid?
The IUPAC name of 3-[(1,1-dioxothiolan-3-yl)carbamoylamino]-4-methylbenzoic acid (CID 61182175) is 3-[(1,1-dioxothiolan-3-yl)carbamoylamino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[(1,1-dioxothiolan-3-yl)carbamoylamino]-4-methylbenzoic acid?
The canonical SMILES for 3-[(1,1-dioxothiolan-3-yl)carbamoylamino]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1NC(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of 3-[(1,1-dioxothiolan-3-yl)carbamoylamino]-4-methylbenzoic acid?
The InChIKey is WXQUBQGVWHUUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5S/c1-8-2-3-9(12(16)17)6-11(8)15-13(18)14-10-4-5-21(19,20)7-10/h2-3,6,10H,4-5,7H2,1H3,(H,16,17)(H2,14,15,18).
What are the key properties of 3-[(1,1-dioxothiolan-3-yl)carbamoylamino]-4-methylbenzoic acid?
3-[(1,1-dioxothiolan-3-yl)carbamoylamino]-4-methylbenzoic acid has a molecular weight of 312.35 g/mol, XLogP of 1.00, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxothiolan-3-yl)carbamoylamino]-4-methylbenzoic acid is sourced from PubChem (CID 61182175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).