1-[2-(4-chlorophenyl)sulfanylethyl]-3-(4-hydroxy-2-methylpentyl)urea

C15H23ClN2O2S — CID 111454087

IUPAC1-[2-(4-chlorophenyl)sulfanylethyl]-3-(4-hydroxy-2-methylpentyl)urea
SMILESCC(O)CC(C)CNC(=O)NCCSc1ccc(Cl)cc1
InChIInChI=1S/C15H23ClN2O2S/c1-11(9-12(2)19)10-18-15(20)17-7-8-21-14-5-3-13(16)4-6-14/h3-6,11-12,19H,7-10H2,1-2H3,(H2,17,18,20)
InChIKeyNSAKBMQNDUYVDU-UHFFFAOYSA-N
MW330.88 g/mol
LogP3.14
Rot. Bonds8

About 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(4-hydroxy-2-methylpentyl)urea

1-[2-(4-chlorophenyl)sulfanylethyl]-3-(4-hydroxy-2-methylpentyl)urea (PubChem CID 111454087) has the molecular formula C15H23ClN2O2S and a molecular weight of 330.88 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(4-hydroxy-2-methylpentyl)urea.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)sulfanylethyl]-3-(4-hydroxy-2-methylpentyl)urea
PubChem CID111454087
Molecular FormulaC15H23ClN2O2S
Molecular Weight330.88 g/mol
Exact Mass330.12
IUPAC Name1-[2-(4-chlorophenyl)sulfanylethyl]-3-(4-hydroxy-2-methylpentyl)urea
SMILESCC(O)CC(C)CNC(=O)NCCSc1ccc(Cl)cc1
InChIInChI=1S/C15H23ClN2O2S/c1-11(9-12(2)19)10-18-15(20)17-7-8-21-14-5-3-13(16)4-6-14/h3-6,11-12,19H,7-10H2,1-2H3,(H2,17,18,20)
InChIKeyNSAKBMQNDUYVDU-UHFFFAOYSA-N
XLogP3.14
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.88
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-chlorophenoxy)propyl]-3-(4-hydroxy-2-methylpentyl)urea
CID 111509009
2-amino-N-[2-(4-chlorophenyl)sulfanylethyl]propanamide
CID 119272218
(2S)-2-(4-chlorophenyl)sulfanyl-N-[2-(4-chlorophenyl)sulfanylethyl]propanamide
CID 2279323
1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-3-(4-hydroxy-2-methylpentyl)urea
CID 111455174
3-amino-N-[2-(4-chlorophenyl)sulfanylethyl]butanamide
CID 119691377
1-[2-(4-chlorophenyl)sulfanylethyl]-3-(3,4-dimethylphenyl)urea
CID 3653715
4-amino-N-[2-(4-chlorophenyl)sulfanylethyl]pentanamide;hydrochloride
CID 120559309
(2R)-2-acetamido-N-[2-(4-chlorophenyl)sulfanylethyl]-3-methylbutanamide
CID 9259028
1-[2-(4-chlorophenyl)sulfanylethyl]-3-(3,4-dichlorophenyl)urea
CID 2172172
(2S)-2-acetamido-N-[2-(4-chlorophenyl)sulfanylethyl]-3-methylbutanamide
CID 9259022
1-[3-(4-chlorophenyl)sulfanylpropylamino]propan-2-ol
CID 2977504
2-(4-chlorophenyl)sulfanyl-N-(2-hydroxypropyl)acetamide
CID 43391209

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(4-hydroxy-2-methylpentyl)urea?
The IUPAC name of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(4-hydroxy-2-methylpentyl)urea (CID 111454087) is 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(4-hydroxy-2-methylpentyl)urea.
What is the SMILES notation for 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(4-hydroxy-2-methylpentyl)urea?
The canonical SMILES for 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(4-hydroxy-2-methylpentyl)urea is CC(O)CC(C)CNC(=O)NCCSc1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(4-hydroxy-2-methylpentyl)urea?
The InChIKey is NSAKBMQNDUYVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2O2S/c1-11(9-12(2)19)10-18-15(20)17-7-8-21-14-5-3-13(16)4-6-14/h3-6,11-12,19H,7-10H2,1-2H3,(H2,17,18,20).
What are the key properties of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(4-hydroxy-2-methylpentyl)urea?
1-[2-(4-chlorophenyl)sulfanylethyl]-3-(4-hydroxy-2-methylpentyl)urea has a molecular weight of 330.88 g/mol, XLogP of 3.14, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(4-hydroxy-2-methylpentyl)urea is sourced from PubChem (CID 111454087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).