1-[2-(difluoromethylsulfanyl)phenyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea

C14H20F2N2O2S — CID 111473399

IUPAC1-[2-(difluoromethylsulfanyl)phenyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea
SMILESCC(C)(CCO)CNC(=O)Nc1ccccc1SC(F)F
InChIInChI=1S/C14H20F2N2O2S/c1-14(2,7-8-19)9-17-13(20)18-10-5-3-4-6-11(10)21-12(15)16/h3-6,12,19H,7-9H2,1-2H3,(H2,17,18,20)
InChIKeyUFMKXDSSLUKLRS-UHFFFAOYSA-N
MW318.39 g/mol
LogP3.53
Rot. Bonds7

About 1-[2-(difluoromethylsulfanyl)phenyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea

1-[2-(difluoromethylsulfanyl)phenyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea (PubChem CID 111473399) has the molecular formula C14H20F2N2O2S and a molecular weight of 318.39 g/mol. Its IUPAC name is 1-[2-(difluoromethylsulfanyl)phenyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea.

Molecular Properties

Compound Name1-[2-(difluoromethylsulfanyl)phenyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea
PubChem CID111473399
Molecular FormulaC14H20F2N2O2S
Molecular Weight318.39 g/mol
Exact Mass318.12
IUPAC Name1-[2-(difluoromethylsulfanyl)phenyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea
SMILESCC(C)(CCO)CNC(=O)Nc1ccccc1SC(F)F
InChIInChI=1S/C14H20F2N2O2S/c1-14(2,7-8-19)9-17-13(20)18-10-5-3-4-6-11(10)21-12(15)16/h3-6,12,19H,7-9H2,1-2H3,(H2,17,18,20)
InChIKeyUFMKXDSSLUKLRS-UHFFFAOYSA-N
XLogP3.53
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(2,2,2-trifluoroethyl)phenyl]urea
CID 111475443
1-(4-hydroxy-2,2-dimethylbutyl)-3-(2-propan-2-yloxyphenyl)urea
CID 111473765
N-[2-(difluoromethylsulfanyl)phenyl]-3,3-dimethylbutanamide
CID 52896199
1-[2-(difluoromethylsulfanyl)phenyl]-3-[(2S)-1-hydroxypropan-2-yl]urea
CID 94818398
1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(phenoxymethyl)phenyl]urea
CID 111473999
3-[2-(difluoromethylsulfanyl)anilino]-2,2-dimethylpropan-1-ol
CID 81414336
1-(4-amino-2,2-dimethylbutyl)-3-(2-fluorophenyl)urea
CID 106141258
1-(4-hydroxy-2-methylbutan-2-yl)-3-(2-methylsulfanylphenyl)urea
CID 111925837
N-(4-hydroxy-2,2-dimethylbutyl)-N'-[2-(trifluoromethyl)phenyl]oxamide
CID 111491182
1-[2-(difluoromethylsulfanyl)phenyl]-3-(1-hydroxybutan-2-yl)urea
CID 110890916
4-[2-(difluoromethylsulfanyl)anilino]-2,3-dimethyl-4-oxobutanoic acid
CID 103496077
1-[2-(difluoromethylsulfanyl)phenyl]-3-pentan-2-ylurea
CID 47032909

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethylsulfanyl)phenyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea?
The IUPAC name of 1-[2-(difluoromethylsulfanyl)phenyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea (CID 111473399) is 1-[2-(difluoromethylsulfanyl)phenyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea.
What is the SMILES notation for 1-[2-(difluoromethylsulfanyl)phenyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea?
The canonical SMILES for 1-[2-(difluoromethylsulfanyl)phenyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea is CC(C)(CCO)CNC(=O)Nc1ccccc1SC(F)F.
What is the InChIKey of 1-[2-(difluoromethylsulfanyl)phenyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea?
The InChIKey is UFMKXDSSLUKLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N2O2S/c1-14(2,7-8-19)9-17-13(20)18-10-5-3-4-6-11(10)21-12(15)16/h3-6,12,19H,7-9H2,1-2H3,(H2,17,18,20).
What are the key properties of 1-[2-(difluoromethylsulfanyl)phenyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea?
1-[2-(difluoromethylsulfanyl)phenyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea has a molecular weight of 318.39 g/mol, XLogP of 3.53, 7 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-(4-hydroxy-2,2-dimethylbutyl)urea is sourced from PubChem (CID 111473399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).