1-(4-bromophenyl)-3-[3-(4-chlorophenyl)propyl]thiourea

C16H16BrClN2S — CID 100672550

IUPAC1-(4-bromophenyl)-3-[3-(4-chlorophenyl)propyl]thiourea
SMILESS=C(NCCCc1ccc(Cl)cc1)Nc1ccc(Br)cc1
InChIInChI=1S/C16H16BrClN2S/c17-13-5-9-15(10-6-13)20-16(21)19-11-1-2-12-3-7-14(18)8-4-12/h3-10H,1-2,11H2,(H2,19,20,21)
InChIKeyYIHUKIQFJPTMRZ-UHFFFAOYSA-N
MW383.74 g/mol
LogP5.02
Rot. Bonds5

About 1-(4-bromophenyl)-3-[3-(4-chlorophenyl)propyl]thiourea

1-(4-bromophenyl)-3-[3-(4-chlorophenyl)propyl]thiourea (PubChem CID 100672550) has the molecular formula C16H16BrClN2S and a molecular weight of 383.74 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[3-(4-chlorophenyl)propyl]thiourea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[3-(4-chlorophenyl)propyl]thiourea
PubChem CID100672550
Molecular FormulaC16H16BrClN2S
Molecular Weight383.74 g/mol
Exact Mass381.99
IUPAC Name1-(4-bromophenyl)-3-[3-(4-chlorophenyl)propyl]thiourea
SMILESS=C(NCCCc1ccc(Cl)cc1)Nc1ccc(Br)cc1
InChIInChI=1S/C16H16BrClN2S/c17-13-5-9-15(10-6-13)20-16(21)19-11-1-2-12-3-7-14(18)8-4-12/h3-10H,1-2,11H2,(H2,19,20,21)
InChIKeyYIHUKIQFJPTMRZ-UHFFFAOYSA-N
XLogP5.02
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.74
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-(4-bromophenyl)-3-[3-(4-propan-2-ylphenyl)propyl]thiourea
CID 100756521
1-[3-(4-chlorophenyl)propyl]-3-pyridin-4-ylthiourea
CID 100673409
1-(3-chloro-4-methylphenyl)-3-[3-(4-chlorophenyl)propyl]thiourea
CID 100672727
1-(4-bromophenyl)-3-[4-[(4-chlorophenyl)carbamothioylamino]phenyl]thiourea
CID 18982691
1-(1,3-benzodioxol-5-yl)-3-[3-(4-chlorophenyl)propyl]thiourea
CID 100672712
1-(4-bromophenyl)-3-propylthiourea
CID 2244101
1-(4-bromophenyl)-3-[(2,4-dichlorophenyl)methyl]thiourea
CID 19649583
1-[3-(4-chlorophenyl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 100672636
2-[(4-chlorophenyl)carbamothioylamino]ethyl-dimethylazanium
CID 6945123
1-(4-ethylphenyl)-3-[3-(4-methylphenyl)propyl]thiourea
CID 100611547
1-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)urea
CID 60968991
1-(4-bromophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
CID 25040998

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[3-(4-chlorophenyl)propyl]thiourea?
The IUPAC name of 1-(4-bromophenyl)-3-[3-(4-chlorophenyl)propyl]thiourea (CID 100672550) is 1-(4-bromophenyl)-3-[3-(4-chlorophenyl)propyl]thiourea.
What is the SMILES notation for 1-(4-bromophenyl)-3-[3-(4-chlorophenyl)propyl]thiourea?
The canonical SMILES for 1-(4-bromophenyl)-3-[3-(4-chlorophenyl)propyl]thiourea is S=C(NCCCc1ccc(Cl)cc1)Nc1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-[3-(4-chlorophenyl)propyl]thiourea?
The InChIKey is YIHUKIQFJPTMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClN2S/c17-13-5-9-15(10-6-13)20-16(21)19-11-1-2-12-3-7-14(18)8-4-12/h3-10H,1-2,11H2,(H2,19,20,21).
What are the key properties of 1-(4-bromophenyl)-3-[3-(4-chlorophenyl)propyl]thiourea?
1-(4-bromophenyl)-3-[3-(4-chlorophenyl)propyl]thiourea has a molecular weight of 383.74 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[3-(4-chlorophenyl)propyl]thiourea is sourced from PubChem (CID 100672550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).