1-[2-(Difluoromethylsulfanyl)phenyl]-3-pentan-2-ylurea

C13H18F2N2OS — CID 47032909

IUPAC1-[2-(difluoromethylsulfanyl)phenyl]-3-pentan-2-ylurea
SMILESCCCC(C)NC(=O)NC1=CC=CC=C1SC(F)F
InChIInChI=1S/C13H18F2N2OS/c1-3-6-9(2)16-13(18)17-10-7-4-5-8-11(10)19-12(14)15/h4-5,7-9,12H,3,6H2,1-2H3,(H2,16,17,18)
InChIKeyKUTYMHGMBXFBAI-UHFFFAOYSA-N
MW288.36 g/mol
LogP4.10
Rot. Bonds6

About 1-[2-(Difluoromethylsulfanyl)phenyl]-3-pentan-2-ylurea

1-[2-(Difluoromethylsulfanyl)phenyl]-3-pentan-2-ylurea (PubChem CID 47032909) has the molecular formula C13H18F2N2OS and a molecular weight of 288.36 g/mol. Its IUPAC name is 1-[2-(difluoromethylsulfanyl)phenyl]-3-pentan-2-ylurea.

Molecular Properties

Compound Name1-[2-(Difluoromethylsulfanyl)phenyl]-3-pentan-2-ylurea
PubChem CID47032909
Molecular FormulaC13H18F2N2OS
Molecular Weight288.36 g/mol
Exact Mass288.11
IUPAC Name1-[2-(difluoromethylsulfanyl)phenyl]-3-pentan-2-ylurea
SMILESCCCC(C)NC(=O)NC1=CC=CC=C1SC(F)F
InChIInChI=1S/C13H18F2N2OS/c1-3-6-9(2)16-13(18)17-10-7-4-5-8-11(10)19-12(14)15/h4-5,7-9,12H,3,6H2,1-2H3,(H2,16,17,18)
InChIKeyKUTYMHGMBXFBAI-UHFFFAOYSA-N
XLogP4.10
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity279

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.36
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-Butyl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
CID 2356658
1-(2-Chloroethyl)-3-[2-(methylsulfanyl)phenyl]urea
CID 293491
N-[2-(tert-butylthio)ethyl]-N'-phenylurea
CID 2264394
1-Phenyl-3-(1-thiophen-2-ylpropan-2-yl)urea
CID 2998480
1-(4-Fluorophenyl)-3-(1-thiophen-2-ylpropan-2-yl)urea
CID 3639889
N-[2-(methylthio)phenyl]-N'-propylurea
CID 6464933
1-Cyclohexyl-3-(2-methylsulfanylphenyl)thiourea
CID 5063592
1-Cyclopentyl-3-[2-(methylsulfanyl)phenyl]thiourea
CID 19648710
N-[2-(methylthio)phenyl]-N'-phenylurea
CID 966909
Urea, 3-(2-chloroethyl)-1-(m-(methylthio)phenyl)-
CID 293440
1-(3-Fluorophenyl)-3-(2-methylsulfanylphenyl)urea
CID 6466664
1-[(2-Fluorophenyl)methyl]-3-(2-methylsulfanylphenyl)urea
CID 2823074

Frequently Asked Questions

What is the IUPAC name of 1-[2-(Difluoromethylsulfanyl)phenyl]-3-pentan-2-ylurea?
The IUPAC name of 1-[2-(Difluoromethylsulfanyl)phenyl]-3-pentan-2-ylurea (CID 47032909) is 1-[2-(difluoromethylsulfanyl)phenyl]-3-pentan-2-ylurea.
What is the SMILES notation for 1-[2-(Difluoromethylsulfanyl)phenyl]-3-pentan-2-ylurea?
The canonical SMILES for 1-[2-(Difluoromethylsulfanyl)phenyl]-3-pentan-2-ylurea is CCCC(C)NC(=O)NC1=CC=CC=C1SC(F)F.
What is the InChIKey of 1-[2-(Difluoromethylsulfanyl)phenyl]-3-pentan-2-ylurea?
The InChIKey is KUTYMHGMBXFBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2OS/c1-3-6-9(2)16-13(18)17-10-7-4-5-8-11(10)19-12(14)15/h4-5,7-9,12H,3,6H2,1-2H3,(H2,16,17,18).
What are the key properties of 1-[2-(Difluoromethylsulfanyl)phenyl]-3-pentan-2-ylurea?
1-[2-(Difluoromethylsulfanyl)phenyl]-3-pentan-2-ylurea has a molecular weight of 288.36 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(Difluoromethylsulfanyl)phenyl]-3-pentan-2-ylurea is sourced from PubChem (CID 47032909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).