3-methyl-2-(thian-2-ylmethylcarbamoylamino)benzoic acid

C15H20N2O3S — CID 80609408

IUPAC3-methyl-2-(thian-2-ylmethylcarbamoylamino)benzoic acid
SMILESCc1cccc(C(=O)O)c1NC(=O)NCC1CCCCS1
InChIInChI=1S/C15H20N2O3S/c1-10-5-4-7-12(14(18)19)13(10)17-15(20)16-9-11-6-2-3-8-21-11/h4-5,7,11H,2-3,6,8-9H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyGSKPABCUVXFSIX-UHFFFAOYSA-N
MW308.40 g/mol
LogP3.10
Rot. Bonds4

About 3-methyl-2-(thian-2-ylmethylcarbamoylamino)benzoic acid

3-methyl-2-(thian-2-ylmethylcarbamoylamino)benzoic acid (PubChem CID 80609408) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 3-methyl-2-(thian-2-ylmethylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name3-methyl-2-(thian-2-ylmethylcarbamoylamino)benzoic acid
PubChem CID80609408
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name3-methyl-2-(thian-2-ylmethylcarbamoylamino)benzoic acid
SMILESCc1cccc(C(=O)O)c1NC(=O)NCC1CCCCS1
InChIInChI=1S/C15H20N2O3S/c1-10-5-4-7-12(14(18)19)13(10)17-15(20)16-9-11-6-2-3-8-21-11/h4-5,7,11H,2-3,6,8-9H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyGSKPABCUVXFSIX-UHFFFAOYSA-N
XLogP3.10
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-3-methyl-N-(thian-2-ylmethyl)benzamide
CID 81482286
2-iodo-3-methyl-N-(thiolan-2-ylmethyl)benzamide
CID 103750051
2-chloro-4-(thian-2-ylmethylcarbamoylamino)benzoic acid
CID 80609385
2-(cyclopropylcarbamoylamino)-3-methylbenzoic acid
CID 61187186
2-(benzylcarbamoylamino)-3-methylbenzoic acid
CID 61182875
3-methyl-2-(propylcarbamoylamino)benzoic acid
CID 28785842
2-(cyclooctylamino)-3-methylbenzoic acid
CID 107111851
4-fluoro-2-(thiolan-2-ylmethylcarbamoylamino)benzoic acid
CID 80586496
4,5-difluoro-2-(thiolan-2-ylmethylcarbamoylamino)benzoic acid
CID 80584269
2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3-methylbenzoic acid
CID 61198378
2-[(2-cyclopropylacetyl)amino]-3-methylbenzoic acid
CID 43358339
2-(1-cyclopropylethylcarbamoylamino)-3-methylbenzoic acid
CID 61197742

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(thian-2-ylmethylcarbamoylamino)benzoic acid?
The IUPAC name of 3-methyl-2-(thian-2-ylmethylcarbamoylamino)benzoic acid (CID 80609408) is 3-methyl-2-(thian-2-ylmethylcarbamoylamino)benzoic acid.
What is the SMILES notation for 3-methyl-2-(thian-2-ylmethylcarbamoylamino)benzoic acid?
The canonical SMILES for 3-methyl-2-(thian-2-ylmethylcarbamoylamino)benzoic acid is Cc1cccc(C(=O)O)c1NC(=O)NCC1CCCCS1.
What is the InChIKey of 3-methyl-2-(thian-2-ylmethylcarbamoylamino)benzoic acid?
The InChIKey is GSKPABCUVXFSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-10-5-4-7-12(14(18)19)13(10)17-15(20)16-9-11-6-2-3-8-21-11/h4-5,7,11H,2-3,6,8-9H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 3-methyl-2-(thian-2-ylmethylcarbamoylamino)benzoic acid?
3-methyl-2-(thian-2-ylmethylcarbamoylamino)benzoic acid has a molecular weight of 308.40 g/mol, XLogP of 3.10, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(thian-2-ylmethylcarbamoylamino)benzoic acid is sourced from PubChem (CID 80609408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).