1-(5-chloro-2-methylsulfanylphenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea

C15H23ClN2O2S — CID 111474307

IUPAC1-(5-chloro-2-methylsulfanylphenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
SMILESCSc1ccc(Cl)cc1NC(=O)NCC(C)(C)CC(C)O
InChIInChI=1S/C15H23ClN2O2S/c1-10(19)8-15(2,3)9-17-14(20)18-12-7-11(16)5-6-13(12)21-4/h5-7,10,19H,8-9H2,1-4H3,(H2,17,18,20)
InChIKeyKTRMYKDTEPSYHI-UHFFFAOYSA-N
MW330.88 g/mol
LogP3.98
Rot. Bonds6

About 1-(5-chloro-2-methylsulfanylphenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea

1-(5-chloro-2-methylsulfanylphenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea (PubChem CID 111474307) has the molecular formula C15H23ClN2O2S and a molecular weight of 330.88 g/mol. Its IUPAC name is 1-(5-chloro-2-methylsulfanylphenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea.

Molecular Properties

Compound Name1-(5-chloro-2-methylsulfanylphenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
PubChem CID111474307
Molecular FormulaC15H23ClN2O2S
Molecular Weight330.88 g/mol
Exact Mass330.12
IUPAC Name1-(5-chloro-2-methylsulfanylphenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
SMILESCSc1ccc(Cl)cc1NC(=O)NCC(C)(C)CC(C)O
InChIInChI=1S/C15H23ClN2O2S/c1-10(19)8-15(2,3)9-17-14(20)18-12-7-11(16)5-6-13(12)21-4/h5-7,10,19H,8-9H2,1-4H3,(H2,17,18,20)
InChIKeyKTRMYKDTEPSYHI-UHFFFAOYSA-N
XLogP3.98
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.88
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-bromo-2-fluorophenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111474799
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111474580
1-(3-chloro-2-fluorophenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111473330
1-(4-hydroxy-2,2-dimethylpentyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 111472761
1-(4-hydroxy-2,2-dimethylpentyl)-3-(3,4,5-trifluorophenyl)urea
CID 111475074
N'-(2,4-dichlorophenyl)-N-(4-hydroxy-2,2-dimethylpentyl)oxamide
CID 111490749
3-[(5-chloro-2-propan-2-ylsulfanylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122079562
1-(2-benzylphenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111473126
1-(5-bromo-2-methylphenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111473854
1-(2-bromo-4-methylphenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111473086
1-(3-bromo-2-methylphenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111474479
1-(3-chloro-2-propan-2-yloxyphenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111474895

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylsulfanylphenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea?
The IUPAC name of 1-(5-chloro-2-methylsulfanylphenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea (CID 111474307) is 1-(5-chloro-2-methylsulfanylphenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea.
What is the SMILES notation for 1-(5-chloro-2-methylsulfanylphenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea?
The canonical SMILES for 1-(5-chloro-2-methylsulfanylphenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea is CSc1ccc(Cl)cc1NC(=O)NCC(C)(C)CC(C)O.
What is the InChIKey of 1-(5-chloro-2-methylsulfanylphenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea?
The InChIKey is KTRMYKDTEPSYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2O2S/c1-10(19)8-15(2,3)9-17-14(20)18-12-7-11(16)5-6-13(12)21-4/h5-7,10,19H,8-9H2,1-4H3,(H2,17,18,20).
What are the key properties of 1-(5-chloro-2-methylsulfanylphenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea?
1-(5-chloro-2-methylsulfanylphenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea has a molecular weight of 330.88 g/mol, XLogP of 3.98, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methylsulfanylphenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea is sourced from PubChem (CID 111474307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).