1-(4-bromo-2,3-dichlorophenyl)-3-cyclohexylthiourea

C13H15BrCl2N2S — CID 107788670

IUPAC1-(4-bromo-2,3-dichlorophenyl)-3-cyclohexylthiourea
SMILESS=C(Nc1ccc(Br)c(Cl)c1Cl)NC1CCCCC1
InChIInChI=1S/C13H15BrCl2N2S/c14-9-6-7-10(12(16)11(9)15)18-13(19)17-8-4-2-1-3-5-8/h6-8H,1-5H2,(H2,17,18,19)
InChIKeyURCPOKQMFDMRDE-UHFFFAOYSA-N
MW382.15 g/mol
LogP5.38
Rot. Bonds2

About 1-(4-bromo-2,3-dichlorophenyl)-3-cyclohexylthiourea

1-(4-bromo-2,3-dichlorophenyl)-3-cyclohexylthiourea (PubChem CID 107788670) has the molecular formula C13H15BrCl2N2S and a molecular weight of 382.15 g/mol. Its IUPAC name is 1-(4-bromo-2,3-dichlorophenyl)-3-cyclohexylthiourea.

Molecular Properties

Compound Name1-(4-bromo-2,3-dichlorophenyl)-3-cyclohexylthiourea
PubChem CID107788670
Molecular FormulaC13H15BrCl2N2S
Molecular Weight382.15 g/mol
Exact Mass379.95
IUPAC Name1-(4-bromo-2,3-dichlorophenyl)-3-cyclohexylthiourea
SMILESS=C(Nc1ccc(Br)c(Cl)c1Cl)NC1CCCCC1
InChIInChI=1S/C13H15BrCl2N2S/c14-9-6-7-10(12(16)11(9)15)18-13(19)17-8-4-2-1-3-5-8/h6-8H,1-5H2,(H2,17,18,19)
InChIKeyURCPOKQMFDMRDE-UHFFFAOYSA-N
XLogP5.38
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.15
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromo-2,3-dichlorophenyl)-3-cyclopropylthiourea
CID 104587626
4-bromo-2,3-dichloro-N-cyclobutylaniline
CID 107787892
1-(5-bromo-2-chlorophenyl)-3-cyclopentylthiourea
CID 116508391
1-(4-chloro-2-methylphenyl)-3-cyclohexylthiourea
CID 800427
1-cyclohexyl-3-(2,6-dibromophenyl)thiourea
CID 107598629
1-(3-chloro-2-methylphenyl)-3-cyclododecylthiourea
CID 2730972
1-(3-chloro-2-hydroxyphenyl)-3-cyclohexylthiourea
CID 87656204
1-(4-chlorophenyl)-3-cyclododecylthiourea
CID 17263329
1-[2-chloro-4-(trifluoromethyl)phenyl]-3-cyclohexylthiourea
CID 116508638
1-(2-chloro-4-methoxyphenyl)-3-cyclohexylthiourea
CID 5220485
1-(4-bromo-2-ethylphenyl)-3-cyclohexylthiourea
CID 19687726
1-(2-chloro-3-pyridinyl)-3-cyclopentylthiourea
CID 19686507

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,3-dichlorophenyl)-3-cyclohexylthiourea?
The IUPAC name of 1-(4-bromo-2,3-dichlorophenyl)-3-cyclohexylthiourea (CID 107788670) is 1-(4-bromo-2,3-dichlorophenyl)-3-cyclohexylthiourea.
What is the SMILES notation for 1-(4-bromo-2,3-dichlorophenyl)-3-cyclohexylthiourea?
The canonical SMILES for 1-(4-bromo-2,3-dichlorophenyl)-3-cyclohexylthiourea is S=C(Nc1ccc(Br)c(Cl)c1Cl)NC1CCCCC1.
What is the InChIKey of 1-(4-bromo-2,3-dichlorophenyl)-3-cyclohexylthiourea?
The InChIKey is URCPOKQMFDMRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrCl2N2S/c14-9-6-7-10(12(16)11(9)15)18-13(19)17-8-4-2-1-3-5-8/h6-8H,1-5H2,(H2,17,18,19).
What are the key properties of 1-(4-bromo-2,3-dichlorophenyl)-3-cyclohexylthiourea?
1-(4-bromo-2,3-dichlorophenyl)-3-cyclohexylthiourea has a molecular weight of 382.15 g/mol, XLogP of 5.38, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,3-dichlorophenyl)-3-cyclohexylthiourea is sourced from PubChem (CID 107788670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).