1-(4-bromo-3-chlorophenyl)-3-(3-cyclohexyloxypropyl)thiourea

C16H22BrClN2OS — CID 100699692

IUPAC1-(4-bromo-3-chlorophenyl)-3-(3-cyclohexyloxypropyl)thiourea
SMILESS=C(NCCCOC1CCCCC1)Nc1ccc(Br)c(Cl)c1
InChIInChI=1S/C16H22BrClN2OS/c17-14-8-7-12(11-15(14)18)20-16(22)19-9-4-10-21-13-5-2-1-3-6-13/h7-8,11,13H,1-6,9-10H2,(H2,19,20,22)
InChIKeyWOAJZCXHJAOJKW-UHFFFAOYSA-N
MW405.79 g/mol
LogP5.13
Rot. Bonds6

About 1-(4-bromo-3-chlorophenyl)-3-(3-cyclohexyloxypropyl)thiourea

1-(4-bromo-3-chlorophenyl)-3-(3-cyclohexyloxypropyl)thiourea (PubChem CID 100699692) has the molecular formula C16H22BrClN2OS and a molecular weight of 405.79 g/mol. Its IUPAC name is 1-(4-bromo-3-chlorophenyl)-3-(3-cyclohexyloxypropyl)thiourea.

Molecular Properties

Compound Name1-(4-bromo-3-chlorophenyl)-3-(3-cyclohexyloxypropyl)thiourea
PubChem CID100699692
Molecular FormulaC16H22BrClN2OS
Molecular Weight405.79 g/mol
Exact Mass404.03
IUPAC Name1-(4-bromo-3-chlorophenyl)-3-(3-cyclohexyloxypropyl)thiourea
SMILESS=C(NCCCOC1CCCCC1)Nc1ccc(Br)c(Cl)c1
InChIInChI=1S/C16H22BrClN2OS/c17-14-8-7-12(11-15(14)18)20-16(22)19-9-4-10-21-13-5-2-1-3-6-13/h7-8,11,13H,1-6,9-10H2,(H2,19,20,22)
InChIKeyWOAJZCXHJAOJKW-UHFFFAOYSA-N
XLogP5.13
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.79
LogP ≤ 55.13
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-chlorophenyl)-3-(3-cyclohexyloxypropyl)thiourea
CID 92541837
1-(4-bromo-3-chlorophenyl)-3-(3-propoxypropyl)thiourea
CID 3732549
1-(3-cyclohexyloxypropyl)-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100699676
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-[(2S)-2-ethylpiperidin-1-yl]propyl]thiourea
CID 100686441
methyl 3-(3-cyclopentyloxypropylcarbamothioylamino)benzoate
CID 100700651
1-(4-chlorophenyl)-3-(3-cyclohexyloxypropyl)urea
CID 27870222
1-(3-cyclopentyloxypropyl)-3-(6-methoxy-3-pyridinyl)thiourea
CID 100701010
N-[3-[3-[(4-bromo-3-chlorophenyl)carbamothioylamino]propoxy]phenyl]acetamide
CID 3719622
1-(3-bromo-4-chlorophenyl)-3-(3-ethoxypropyl)thiourea
CID 115687528
1-[3-chloro-4-(difluoromethoxy)phenyl]-3-(3-cyclopentyloxypropyl)urea
CID 49111400

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-chlorophenyl)-3-(3-cyclohexyloxypropyl)thiourea?
The IUPAC name of 1-(4-bromo-3-chlorophenyl)-3-(3-cyclohexyloxypropyl)thiourea (CID 100699692) is 1-(4-bromo-3-chlorophenyl)-3-(3-cyclohexyloxypropyl)thiourea.
What is the SMILES notation for 1-(4-bromo-3-chlorophenyl)-3-(3-cyclohexyloxypropyl)thiourea?
The canonical SMILES for 1-(4-bromo-3-chlorophenyl)-3-(3-cyclohexyloxypropyl)thiourea is S=C(NCCCOC1CCCCC1)Nc1ccc(Br)c(Cl)c1.
What is the InChIKey of 1-(4-bromo-3-chlorophenyl)-3-(3-cyclohexyloxypropyl)thiourea?
The InChIKey is WOAJZCXHJAOJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrClN2OS/c17-14-8-7-12(11-15(14)18)20-16(22)19-9-4-10-21-13-5-2-1-3-6-13/h7-8,11,13H,1-6,9-10H2,(H2,19,20,22).
What are the key properties of 1-(4-bromo-3-chlorophenyl)-3-(3-cyclohexyloxypropyl)thiourea?
1-(4-bromo-3-chlorophenyl)-3-(3-cyclohexyloxypropyl)thiourea has a molecular weight of 405.79 g/mol, XLogP of 5.13, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-chlorophenyl)-3-(3-cyclohexyloxypropyl)thiourea is sourced from PubChem (CID 100699692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).