2-[(4-butan-2-ylsulfanyl-2-methylphenyl)carbamoyl]cyclobutane-1-carboxylic acid

C17H23NO3S — CID 120975677

IUPAC2-[(4-butan-2-ylsulfanyl-2-methylphenyl)carbamoyl]cyclobutane-1-carboxylic acid
SMILESCCC(C)Sc1ccc(NC(=O)C2CCC2C(=O)O)c(C)c1
InChIInChI=1S/C17H23NO3S/c1-4-11(3)22-12-5-8-15(10(2)9-12)18-16(19)13-6-7-14(13)17(20)21/h5,8-9,11,13-14H,4,6-7H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyQIQMDAQAJYEZDB-UHFFFAOYSA-N
MW321.44 g/mol
LogP3.93
Rot. Bonds6

About 2-[(4-butan-2-ylsulfanyl-2-methylphenyl)carbamoyl]cyclobutane-1-carboxylic acid

2-[(4-butan-2-ylsulfanyl-2-methylphenyl)carbamoyl]cyclobutane-1-carboxylic acid (PubChem CID 120975677) has the molecular formula C17H23NO3S and a molecular weight of 321.44 g/mol. Its IUPAC name is 2-[(4-butan-2-ylsulfanyl-2-methylphenyl)carbamoyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(4-butan-2-ylsulfanyl-2-methylphenyl)carbamoyl]cyclobutane-1-carboxylic acid
PubChem CID120975677
Molecular FormulaC17H23NO3S
Molecular Weight321.44 g/mol
Exact Mass321.14
IUPAC Name2-[(4-butan-2-ylsulfanyl-2-methylphenyl)carbamoyl]cyclobutane-1-carboxylic acid
SMILESCCC(C)Sc1ccc(NC(=O)C2CCC2C(=O)O)c(C)c1
InChIInChI=1S/C17H23NO3S/c1-4-11(3)22-12-5-8-15(10(2)9-12)18-16(19)13-6-7-14(13)17(20)21/h5,8-9,11,13-14H,4,6-7H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyQIQMDAQAJYEZDB-UHFFFAOYSA-N
XLogP3.93
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(4-butan-2-ylsulfanyl-2-methylphenyl)carbamoyl]cyclobutane-1-carboxylic 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

N-(4-butan-2-ylsulfanyl-2-methylphenyl)piperidine-4-carboxamide
CID 119309241
N-(4-butan-2-ylsulfanyl-2-methylphenyl)piperidine-3-carboxamide;hydrochloride
CID 119309248
N-(4-butan-2-ylsulfanyl-2-methylphenyl)morpholine-2-carboxamide
CID 119758954
1-[4-[(2R)-butan-2-yl]sulfanyl-2-methylphenyl]-3-[(3S)-oxolan-3-yl]urea
CID 97095767
(2R)-N-[4-[(2S)-butan-2-yl]sulfanyl-2-methylphenyl]-2-propan-2-ylsulfonylpropanamide
CID 52510301
3-amino-N-(4-butan-2-ylsulfanyl-2-methylphenyl)butanamide;hydrochloride
CID 119758951
trans-(1S,2S)-2-[[4-[4-[[(1R,2S)-2-carboxycyclohexanecarbonyl]amino]-3-methylphenyl]-2-methylphenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 51622080
N-[4-[(2R)-butan-2-yl]sulfanyl-2-methylphenyl]-3-(2,5-dioxopyrrolidin-1-yl)propanamide
CID 94816368
4-amino-N-(4-butan-2-ylsulfanyl-2-methylphenyl)-3-methoxybutanamide;hydrochloride
CID 120590794
3-amino-N-(4-butan-2-ylsulfanyl-2-methylphenyl)benzamide;hydrochloride
CID 119758947
cis-(1S,2R)-2-[(2,4-dimethylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 93344028
N-[4-[(2S)-butan-2-yl]sulfanyl-2-methylphenyl]-2-(tetrazol-1-yl)acetamide
CID 94801495

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butan-2-ylsulfanyl-2-methylphenyl)carbamoyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 2-[(4-butan-2-ylsulfanyl-2-methylphenyl)carbamoyl]cyclobutane-1-carboxylic acid (CID 120975677) is 2-[(4-butan-2-ylsulfanyl-2-methylphenyl)carbamoyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-[(4-butan-2-ylsulfanyl-2-methylphenyl)carbamoyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 2-[(4-butan-2-ylsulfanyl-2-methylphenyl)carbamoyl]cyclobutane-1-carboxylic acid is CCC(C)Sc1ccc(NC(=O)C2CCC2C(=O)O)c(C)c1.
What is the InChIKey of 2-[(4-butan-2-ylsulfanyl-2-methylphenyl)carbamoyl]cyclobutane-1-carboxylic acid?
The InChIKey is QIQMDAQAJYEZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3S/c1-4-11(3)22-12-5-8-15(10(2)9-12)18-16(19)13-6-7-14(13)17(20)21/h5,8-9,11,13-14H,4,6-7H2,1-3H3,(H,18,19)(H,20,21).
What are the key properties of 2-[(4-butan-2-ylsulfanyl-2-methylphenyl)carbamoyl]cyclobutane-1-carboxylic acid?
2-[(4-butan-2-ylsulfanyl-2-methylphenyl)carbamoyl]cyclobutane-1-carboxylic acid has a molecular weight of 321.44 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butan-2-ylsulfanyl-2-methylphenyl)carbamoyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 120975677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).