1-[2-(difluoromethylsulfanyl)phenyl]-3-(1-hydroxybutan-2-yl)urea

C12H16F2N2O2S — CID 110890916

IUPAC1-[2-(difluoromethylsulfanyl)phenyl]-3-(1-hydroxybutan-2-yl)urea
SMILESCCC(CO)NC(=O)Nc1ccccc1SC(F)F
InChIInChI=1S/C12H16F2N2O2S/c1-2-8(7-17)15-12(18)16-9-5-3-4-6-10(9)19-11(13)14/h3-6,8,11,17H,2,7H2,1H3,(H2,15,16,18)
InChIKeyGOJHVSYAOFTCNW-UHFFFAOYSA-N
MW290.33 g/mol
LogP2.89
Rot. Bonds6

About 1-[2-(difluoromethylsulfanyl)phenyl]-3-(1-hydroxybutan-2-yl)urea

1-[2-(difluoromethylsulfanyl)phenyl]-3-(1-hydroxybutan-2-yl)urea (PubChem CID 110890916) has the molecular formula C12H16F2N2O2S and a molecular weight of 290.33 g/mol. Its IUPAC name is 1-[2-(difluoromethylsulfanyl)phenyl]-3-(1-hydroxybutan-2-yl)urea.

Molecular Properties

Compound Name1-[2-(difluoromethylsulfanyl)phenyl]-3-(1-hydroxybutan-2-yl)urea
PubChem CID110890916
Molecular FormulaC12H16F2N2O2S
Molecular Weight290.33 g/mol
Exact Mass290.09
IUPAC Name1-[2-(difluoromethylsulfanyl)phenyl]-3-(1-hydroxybutan-2-yl)urea
SMILESCCC(CO)NC(=O)Nc1ccccc1SC(F)F
InChIInChI=1S/C12H16F2N2O2S/c1-2-8(7-17)15-12(18)16-9-5-3-4-6-10(9)19-11(13)14/h3-6,8,11,17H,2,7H2,1H3,(H2,15,16,18)
InChIKeyGOJHVSYAOFTCNW-UHFFFAOYSA-N
XLogP2.89
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(difluoromethylsulfanyl)phenyl]-3-[(2S)-1-hydroxypropan-2-yl]urea
CID 94818398
1-[2-(difluoromethylsulfanyl)phenyl]-3-pentan-2-ylurea
CID 47032909
1-(2,3-difluorophenyl)-3-(1-hydroxybutan-2-yl)urea
CID 110908511
2-(aminomethyl)-N-[2-(difluoromethylsulfanyl)phenyl]butanamide
CID 65225730
1-pentan-3-yl-3-(2-phenylsulfanylphenyl)urea
CID 108888275
N-[2-(difluoromethylsulfanyl)phenyl]-2-(2-ethylanilino)acetamide
CID 24510717
N-[2-(difluoromethylsulfanyl)phenyl]-3,3-dimethylbutanamide
CID 52896199
N-[2-(difluoromethylsulfanyl)phenyl]-2-sulfanylpropanamide
CID 107020226
1-(1,3-dihydroxypropan-2-yl)-3-(2-fluorophenyl)urea
CID 5130491
1-[2-(difluoromethylsulfanyl)phenyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 111473399
1-heptan-4-yl-3-(2-methylsulfanylphenyl)urea
CID 58607472
1-(2-bromophenyl)-3-pentan-3-ylurea
CID 108888381

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethylsulfanyl)phenyl]-3-(1-hydroxybutan-2-yl)urea?
The IUPAC name of 1-[2-(difluoromethylsulfanyl)phenyl]-3-(1-hydroxybutan-2-yl)urea (CID 110890916) is 1-[2-(difluoromethylsulfanyl)phenyl]-3-(1-hydroxybutan-2-yl)urea.
What is the SMILES notation for 1-[2-(difluoromethylsulfanyl)phenyl]-3-(1-hydroxybutan-2-yl)urea?
The canonical SMILES for 1-[2-(difluoromethylsulfanyl)phenyl]-3-(1-hydroxybutan-2-yl)urea is CCC(CO)NC(=O)Nc1ccccc1SC(F)F.
What is the InChIKey of 1-[2-(difluoromethylsulfanyl)phenyl]-3-(1-hydroxybutan-2-yl)urea?
The InChIKey is GOJHVSYAOFTCNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O2S/c1-2-8(7-17)15-12(18)16-9-5-3-4-6-10(9)19-11(13)14/h3-6,8,11,17H,2,7H2,1H3,(H2,15,16,18).
What are the key properties of 1-[2-(difluoromethylsulfanyl)phenyl]-3-(1-hydroxybutan-2-yl)urea?
1-[2-(difluoromethylsulfanyl)phenyl]-3-(1-hydroxybutan-2-yl)urea has a molecular weight of 290.33 g/mol, XLogP of 2.89, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethylsulfanyl)phenyl]-3-(1-hydroxybutan-2-yl)urea is sourced from PubChem (CID 110890916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).