1-(4-bromo-3-chlorophenyl)-3-(3-imidazol-1-ylpropyl)thiourea

C13H14BrClN4S — CID 100664878

IUPAC1-(4-bromo-3-chlorophenyl)-3-(3-imidazol-1-ylpropyl)thiourea
SMILESS=C(NCCCn1ccnc1)Nc1ccc(Br)c(Cl)c1
InChIInChI=1S/C13H14BrClN4S/c14-11-3-2-10(8-12(11)15)18-13(20)17-4-1-6-19-7-5-16-9-19/h2-3,5,7-9H,1,4,6H2,(H2,17,18,20)
InChIKeyOHMYVJBFELTDQW-UHFFFAOYSA-N
MW373.71 g/mol
LogP3.68
Rot. Bonds5

About 1-(4-bromo-3-chlorophenyl)-3-(3-imidazol-1-ylpropyl)thiourea

1-(4-bromo-3-chlorophenyl)-3-(3-imidazol-1-ylpropyl)thiourea (PubChem CID 100664878) has the molecular formula C13H14BrClN4S and a molecular weight of 373.71 g/mol. Its IUPAC name is 1-(4-bromo-3-chlorophenyl)-3-(3-imidazol-1-ylpropyl)thiourea.

Molecular Properties

Compound Name1-(4-bromo-3-chlorophenyl)-3-(3-imidazol-1-ylpropyl)thiourea
PubChem CID100664878
Molecular FormulaC13H14BrClN4S
Molecular Weight373.71 g/mol
Exact Mass371.98
IUPAC Name1-(4-bromo-3-chlorophenyl)-3-(3-imidazol-1-ylpropyl)thiourea
SMILESS=C(NCCCn1ccnc1)Nc1ccc(Br)c(Cl)c1
InChIInChI=1S/C13H14BrClN4S/c14-11-3-2-10(8-12(11)15)18-13(20)17-4-1-6-19-7-5-16-9-19/h2-3,5,7-9H,1,4,6H2,(H2,17,18,20)
InChIKeyOHMYVJBFELTDQW-UHFFFAOYSA-N
XLogP3.68
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.71
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3,4-difluorophenyl)-3-(3-imidazol-1-ylpropyl)thiourea
CID 100664909
1-(3,5-dimethylphenyl)-3-(3-imidazol-1-ylpropyl)thiourea
CID 4506024
1-(3-imidazol-1-ylpropyl)-3-(4-methylsulfanylphenyl)thiourea
CID 6539187
1-(4-bromo-3-chlorophenyl)-3-(pyridin-4-ylmethyl)thiourea
CID 100596259
methyl 3-(3-imidazol-1-ylpropylcarbamothioylamino)benzoate
CID 100664991
1-(2-imidazol-1-ylethyl)-3-phenylthiourea
CID 115570770
ethyl 3-(3-imidazol-1-ylpropylcarbamothioylamino)benzoate
CID 100665007
1-(3-imidazol-1-ylpropyl)-3-(2-phenylethyl)thiourea
CID 4832222
N-(3,4-dichlorophenyl)-2-(3-imidazol-1-ylpropylamino)acetamide
CID 17066764
1-(3-chloro-4-thiomorpholin-4-ylphenyl)-3-(3-imidazol-1-ylpropyl)urea
CID 60612019
1-(4-bromo-3-chlorophenyl)-3-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]thiourea
CID 100686441
5-bromo-2-chloro-N-(3-imidazol-1-ylpropyl)benzamide
CID 2970837

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-chlorophenyl)-3-(3-imidazol-1-ylpropyl)thiourea?
The IUPAC name of 1-(4-bromo-3-chlorophenyl)-3-(3-imidazol-1-ylpropyl)thiourea (CID 100664878) is 1-(4-bromo-3-chlorophenyl)-3-(3-imidazol-1-ylpropyl)thiourea.
What is the SMILES notation for 1-(4-bromo-3-chlorophenyl)-3-(3-imidazol-1-ylpropyl)thiourea?
The canonical SMILES for 1-(4-bromo-3-chlorophenyl)-3-(3-imidazol-1-ylpropyl)thiourea is S=C(NCCCn1ccnc1)Nc1ccc(Br)c(Cl)c1.
What is the InChIKey of 1-(4-bromo-3-chlorophenyl)-3-(3-imidazol-1-ylpropyl)thiourea?
The InChIKey is OHMYVJBFELTDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClN4S/c14-11-3-2-10(8-12(11)15)18-13(20)17-4-1-6-19-7-5-16-9-19/h2-3,5,7-9H,1,4,6H2,(H2,17,18,20).
What are the key properties of 1-(4-bromo-3-chlorophenyl)-3-(3-imidazol-1-ylpropyl)thiourea?
1-(4-bromo-3-chlorophenyl)-3-(3-imidazol-1-ylpropyl)thiourea has a molecular weight of 373.71 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-chlorophenyl)-3-(3-imidazol-1-ylpropyl)thiourea is sourced from PubChem (CID 100664878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).