1-(3-chlorophenyl)-3-(3-cyclohexyloxypropyl)thiourea

C16H23ClN2OS — CID 92541837

IUPAC1-(3-chlorophenyl)-3-(3-cyclohexyloxypropyl)thiourea
SMILESS=C(NCCCOC1CCCCC1)Nc1cccc(Cl)c1
InChIInChI=1S/C16H23ClN2OS/c17-13-6-4-7-14(12-13)19-16(21)18-10-5-11-20-15-8-2-1-3-9-15/h4,6-7,12,15H,1-3,5,8-11H2,(H2,18,19,21)
InChIKeyCXVSTDJZFUBQHU-UHFFFAOYSA-N
MW326.89 g/mol
LogP4.37
Rot. Bonds6

About 1-(3-chlorophenyl)-3-(3-cyclohexyloxypropyl)thiourea

1-(3-chlorophenyl)-3-(3-cyclohexyloxypropyl)thiourea (PubChem CID 92541837) has the molecular formula C16H23ClN2OS and a molecular weight of 326.89 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-(3-cyclohexyloxypropyl)thiourea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-(3-cyclohexyloxypropyl)thiourea
PubChem CID92541837
Molecular FormulaC16H23ClN2OS
Molecular Weight326.89 g/mol
Exact Mass326.12
IUPAC Name1-(3-chlorophenyl)-3-(3-cyclohexyloxypropyl)thiourea
SMILESS=C(NCCCOC1CCCCC1)Nc1cccc(Cl)c1
InChIInChI=1S/C16H23ClN2OS/c17-13-6-4-7-14(12-13)19-16(21)18-10-5-11-20-15-8-2-1-3-9-15/h4,6-7,12,15H,1-3,5,8-11H2,(H2,18,19,21)
InChIKeyCXVSTDJZFUBQHU-UHFFFAOYSA-N
XLogP4.37
TPSA33.29 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 ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-cyclohexyloxypropyl)-3-(3-methoxyphenyl)thiourea
CID 92541834
1-(3-cyclohexyloxypropyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 92541839
1-(4-bromo-3-chlorophenyl)-3-(3-cyclohexyloxypropyl)thiourea
CID 100699692
methyl 3-(3-cyclopentyloxypropylcarbamothioylamino)benzoate
CID 100700651
1-(3-cyclohexyloxypropyl)-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100699676
1-(4-chlorophenyl)-3-(3-cyclohexyloxypropyl)urea
CID 27870222
N-[3-[3-[(3-chlorophenyl)carbamothioylamino]propoxy]phenyl]acetamide
CID 3719601
1-(3-cyclopentyloxypropyl)-3-(6-methoxy-3-pyridinyl)thiourea
CID 100701010
1-[2-[bis[2-[(3-chlorophenyl)carbamothioylamino]ethyl]amino]ethyl]-3-(3-chlorophenyl)thiourea
CID 102342442
1-(3-cyclohexyloxypropyl)-3-[3-(pyrrolidine-1-carbonyl)phenyl]urea
CID 55697566
1-(3-chlorophenyl)-3-[3-(4-fluorophenyl)propyl]thiourea
CID 100673593
5-chloro-N-(3-cyclohexyloxypropyl)-2-hydroxybenzamide
CID 31852388

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-(3-cyclohexyloxypropyl)thiourea?
The IUPAC name of 1-(3-chlorophenyl)-3-(3-cyclohexyloxypropyl)thiourea (CID 92541837) is 1-(3-chlorophenyl)-3-(3-cyclohexyloxypropyl)thiourea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-(3-cyclohexyloxypropyl)thiourea?
The canonical SMILES for 1-(3-chlorophenyl)-3-(3-cyclohexyloxypropyl)thiourea is S=C(NCCCOC1CCCCC1)Nc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-(3-cyclohexyloxypropyl)thiourea?
The InChIKey is CXVSTDJZFUBQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2OS/c17-13-6-4-7-14(12-13)19-16(21)18-10-5-11-20-15-8-2-1-3-9-15/h4,6-7,12,15H,1-3,5,8-11H2,(H2,18,19,21).
What are the key properties of 1-(3-chlorophenyl)-3-(3-cyclohexyloxypropyl)thiourea?
1-(3-chlorophenyl)-3-(3-cyclohexyloxypropyl)thiourea has a molecular weight of 326.89 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-(3-cyclohexyloxypropyl)thiourea is sourced from PubChem (CID 92541837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).