2-[1-[(2-methylsulfanylphenyl)carbamoylamino]cyclobutyl]acetic acid

C14H18N2O3S — CID 107642357

IUPAC2-[1-[(2-methylsulfanylphenyl)carbamoylamino]cyclobutyl]acetic acid
SMILESCSc1ccccc1NC(=O)NC1(CC(=O)O)CCC1
InChIInChI=1S/C14H18N2O3S/c1-20-11-6-3-2-5-10(11)15-13(19)16-14(7-4-8-14)9-12(17)18/h2-3,5-6H,4,7-9H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyYBEWXOKEZASAQL-UHFFFAOYSA-N
MW294.38 g/mol
LogP2.93
Rot. Bonds5

About 2-[1-[(2-methylsulfanylphenyl)carbamoylamino]cyclobutyl]acetic acid

2-[1-[(2-methylsulfanylphenyl)carbamoylamino]cyclobutyl]acetic acid (PubChem CID 107642357) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 2-[1-[(2-methylsulfanylphenyl)carbamoylamino]cyclobutyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(2-methylsulfanylphenyl)carbamoylamino]cyclobutyl]acetic acid
PubChem CID107642357
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name2-[1-[(2-methylsulfanylphenyl)carbamoylamino]cyclobutyl]acetic acid
SMILESCSc1ccccc1NC(=O)NC1(CC(=O)O)CCC1
InChIInChI=1S/C14H18N2O3S/c1-20-11-6-3-2-5-10(11)15-13(19)16-14(7-4-8-14)9-12(17)18/h2-3,5-6H,4,7-9H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyYBEWXOKEZASAQL-UHFFFAOYSA-N
XLogP2.93
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[(3-chloro-2-fluorophenyl)carbamoylamino]cyclobutyl]acetic acid
CID 79845572
2-[1-[(2-bromo-3-chlorophenyl)carbamoylamino]cyclobutyl]acetic acid
CID 103480781
2-[1-[(2,5-dimethylphenyl)carbamoylamino]cyclobutyl]acetic acid
CID 79845476
1-benzyl-3-(2-methylsulfanylphenyl)urea
CID 47125363
2-[1-[(2,5-difluoro-4-methylphenyl)carbamoylamino]cyclobutyl]acetic acid
CID 103586712
2-[1-[(2-bromo-3-chlorophenyl)carbamoylamino]cyclopentyl]acetic acid
CID 103480776
2-[1-[(4-bromo-2-fluorophenyl)carbamoylamino]cyclobutyl]acetic acid
CID 79845281
2-[1-[(2,4-dimethylphenyl)carbamoylamino]cyclopentyl]acetic acid
CID 64699643
2-[1-[(2,6-difluoro-3-methylphenyl)carbamoylamino]cyclobutyl]acetic acid
CID 82801440
2-(1-hydroxycyclopentyl)-N-(2-methylsulfanylphenyl)acetamide
CID 111536466
2-[1-(aminomethyl)cyclobutyl]-N-(2-methylsulfanylphenyl)acetamide
CID 81179881
1-(2-methylsulfanylphenyl)-3-phenylurea
CID 966909

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-methylsulfanylphenyl)carbamoylamino]cyclobutyl]acetic acid?
The IUPAC name of 2-[1-[(2-methylsulfanylphenyl)carbamoylamino]cyclobutyl]acetic acid (CID 107642357) is 2-[1-[(2-methylsulfanylphenyl)carbamoylamino]cyclobutyl]acetic acid.
What is the SMILES notation for 2-[1-[(2-methylsulfanylphenyl)carbamoylamino]cyclobutyl]acetic acid?
The canonical SMILES for 2-[1-[(2-methylsulfanylphenyl)carbamoylamino]cyclobutyl]acetic acid is CSc1ccccc1NC(=O)NC1(CC(=O)O)CCC1.
What is the InChIKey of 2-[1-[(2-methylsulfanylphenyl)carbamoylamino]cyclobutyl]acetic acid?
The InChIKey is YBEWXOKEZASAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-20-11-6-3-2-5-10(11)15-13(19)16-14(7-4-8-14)9-12(17)18/h2-3,5-6H,4,7-9H2,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-[1-[(2-methylsulfanylphenyl)carbamoylamino]cyclobutyl]acetic acid?
2-[1-[(2-methylsulfanylphenyl)carbamoylamino]cyclobutyl]acetic acid has a molecular weight of 294.38 g/mol, XLogP of 2.93, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-methylsulfanylphenyl)carbamoylamino]cyclobutyl]acetic acid is sourced from PubChem (CID 107642357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).