3-[[[methyl(thiolan-3-yl)carbamoyl]amino]methyl]benzoic acid

C14H18N2O3S — CID 61198361

IUPAC3-[[[methyl(thiolan-3-yl)carbamoyl]amino]methyl]benzoic acid
SMILESCN(C(=O)NCc1cccc(C(=O)O)c1)C1CCSC1
InChIInChI=1S/C14H18N2O3S/c1-16(12-5-6-20-9-12)14(19)15-8-10-3-2-4-11(7-10)13(17)18/h2-4,7,12H,5-6,8-9H2,1H3,(H,15,19)(H,17,18)
InChIKeyNNWWDWINKKTSAG-UHFFFAOYSA-N
MW294.38 g/mol
LogP2.03
Rot. Bonds4

About 3-[[[methyl(thiolan-3-yl)carbamoyl]amino]methyl]benzoic acid

3-[[[methyl(thiolan-3-yl)carbamoyl]amino]methyl]benzoic acid (PubChem CID 61198361) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 3-[[[methyl(thiolan-3-yl)carbamoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[methyl(thiolan-3-yl)carbamoyl]amino]methyl]benzoic acid
PubChem CID61198361
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name3-[[[methyl(thiolan-3-yl)carbamoyl]amino]methyl]benzoic acid
SMILESCN(C(=O)NCc1cccc(C(=O)O)c1)C1CCSC1
InChIInChI=1S/C14H18N2O3S/c1-16(12-5-6-20-9-12)14(19)15-8-10-3-2-4-11(7-10)13(17)18/h2-4,7,12H,5-6,8-9H2,1H3,(H,15,19)(H,17,18)
InChIKeyNNWWDWINKKTSAG-UHFFFAOYSA-N
XLogP2.03
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[[[methyl(thiolan-3-yl)carbamoyl]amino]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[[methyl(oxan-4-yl)carbamoyl]amino]methyl]benzoic acid
CID 61202979
3-[[[methyl(2-methylbutan-2-yl)carbamoyl]amino]methyl]benzoic acid
CID 63959710
2-[[methyl(thiolan-3-yl)carbamoyl]amino]-3-phenylpropanoic acid
CID 61197223
3-iodo-N-methyl-N-(thiolan-3-yl)benzamide
CID 55137571
3-[[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]methyl]benzoic acid
CID 61198628
3-[[[cyclopropylmethyl(propyl)carbamoyl]amino]methyl]benzoic acid
CID 61442889
1-cyclohexyl-1-methyl-3-[(3-methylphenyl)methyl]urea
CID 108898085
3-[[4-[cyclohexyl(methyl)carbamoyl]anilino]methyl]benzoic acid
CID 122034036
3-benzyl-1-methyl-1-(oxan-4-yl)urea
CID 103717227
1-(4-aminocyclohexyl)-3-benzyl-1-methylurea
CID 107652884
3-[(cyclohexanecarbonylamino)methyl]benzoic acid
CID 60895668
3-[(propanoylamino)methyl]benzoic acid
CID 20745849

Frequently Asked Questions

What is the IUPAC name of 3-[[[methyl(thiolan-3-yl)carbamoyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[methyl(thiolan-3-yl)carbamoyl]amino]methyl]benzoic acid (CID 61198361) is 3-[[[methyl(thiolan-3-yl)carbamoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[methyl(thiolan-3-yl)carbamoyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[methyl(thiolan-3-yl)carbamoyl]amino]methyl]benzoic acid is CN(C(=O)NCc1cccc(C(=O)O)c1)C1CCSC1.
What is the InChIKey of 3-[[[methyl(thiolan-3-yl)carbamoyl]amino]methyl]benzoic acid?
The InChIKey is NNWWDWINKKTSAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-16(12-5-6-20-9-12)14(19)15-8-10-3-2-4-11(7-10)13(17)18/h2-4,7,12H,5-6,8-9H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 3-[[[methyl(thiolan-3-yl)carbamoyl]amino]methyl]benzoic acid?
3-[[[methyl(thiolan-3-yl)carbamoyl]amino]methyl]benzoic acid has a molecular weight of 294.38 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[methyl(thiolan-3-yl)carbamoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 61198361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).