1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-cyclohexylurea

C16H23ClN2OS — CID 100744275

IUPAC1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-cyclohexylurea
SMILESO=C(NCCSCc1ccccc1Cl)NC1CCCCC1
InChIInChI=1S/C16H23ClN2OS/c17-15-9-5-4-6-13(15)12-21-11-10-18-16(20)19-14-7-2-1-3-8-14/h4-6,9,14H,1-3,7-8,10-12H2,(H2,18,19,20)
InChIKeyKZZUQPCQUOTAQI-UHFFFAOYSA-N
MW326.89 g/mol
LogP4.21
Rot. Bonds6

About 1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-cyclohexylurea

1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-cyclohexylurea (PubChem CID 100744275) has the molecular formula C16H23ClN2OS and a molecular weight of 326.89 g/mol. Its IUPAC name is 1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-cyclohexylurea.

Molecular Properties

Compound Name1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-cyclohexylurea
PubChem CID100744275
Molecular FormulaC16H23ClN2OS
Molecular Weight326.89 g/mol
Exact Mass326.12
IUPAC Name1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-cyclohexylurea
SMILESO=C(NCCSCc1ccccc1Cl)NC1CCCCC1
InChIInChI=1S/C16H23ClN2OS/c17-15-9-5-4-6-13(15)12-21-11-10-18-16(20)19-14-7-2-1-3-8-14/h4-6,9,14H,1-3,7-8,10-12H2,(H2,18,19,20)
InChIKeyKZZUQPCQUOTAQI-UHFFFAOYSA-N
XLogP4.21
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.89
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-cyclohexyl-3-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]urea
CID 100744347
1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-propylurea
CID 100748298
N-[(2-chlorophenyl)methyl]-N-[2-(cyclohexylcarbamoylamino)ethyl]acetamide
CID 113054788
2-[(2-chlorophenyl)methylsulfanyl]-N-(2-cyclohexylsulfanylethyl)acetamide
CID 126033785
N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]cyclopentanecarboxamide
CID 100621291
2-[(2-chlorophenyl)methylsulfanyl]-N-cyclohexyl-2-methylpropanamide
CID 11508124
1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(2-hydroxycyclohexyl)urea
CID 110933179
N-[(2-chlorophenyl)methyl]-3-(cycloheptylamino)propanamide
CID 109021356
(3S)-1-[(2-chlorophenyl)methyl]-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide
CID 93491132
4-chloro-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]benzamide
CID 2742022
2-[(2-chlorophenyl)methylsulfanyl]-1-cyclopentylethanone
CID 103289117
N-cycloheptyl-3-[(2-methylphenyl)methylsulfanyl]propanamide
CID 4193377

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-cyclohexylurea?
The IUPAC name of 1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-cyclohexylurea (CID 100744275) is 1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-cyclohexylurea.
What is the SMILES notation for 1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-cyclohexylurea?
The canonical SMILES for 1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-cyclohexylurea is O=C(NCCSCc1ccccc1Cl)NC1CCCCC1.
What is the InChIKey of 1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-cyclohexylurea?
The InChIKey is KZZUQPCQUOTAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2OS/c17-15-9-5-4-6-13(15)12-21-11-10-18-16(20)19-14-7-2-1-3-8-14/h4-6,9,14H,1-3,7-8,10-12H2,(H2,18,19,20).
What are the key properties of 1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-cyclohexylurea?
1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-cyclohexylurea has a molecular weight of 326.89 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-cyclohexylurea is sourced from PubChem (CID 100744275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).