1-(4-bromophenyl)-3-[3-(4-propan-2-ylphenyl)propyl]thiourea

C19H23BrN2S — CID 100756521

IUPAC1-(4-bromophenyl)-3-[3-(4-propan-2-ylphenyl)propyl]thiourea
SMILESCC(C)c1ccc(CCCNC(=S)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C19H23BrN2S/c1-14(2)16-7-5-15(6-8-16)4-3-13-21-19(23)22-18-11-9-17(20)10-12-18/h5-12,14H,3-4,13H2,1-2H3,(H2,21,22,23)
InChIKeyBIEXHXHQQXBUGA-UHFFFAOYSA-N
MW391.38 g/mol
LogP5.49
Rot. Bonds6

About 1-(4-bromophenyl)-3-[3-(4-propan-2-ylphenyl)propyl]thiourea

1-(4-bromophenyl)-3-[3-(4-propan-2-ylphenyl)propyl]thiourea (PubChem CID 100756521) has the molecular formula C19H23BrN2S and a molecular weight of 391.38 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[3-(4-propan-2-ylphenyl)propyl]thiourea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[3-(4-propan-2-ylphenyl)propyl]thiourea
PubChem CID100756521
Molecular FormulaC19H23BrN2S
Molecular Weight391.38 g/mol
Exact Mass390.08
IUPAC Name1-(4-bromophenyl)-3-[3-(4-propan-2-ylphenyl)propyl]thiourea
SMILESCC(C)c1ccc(CCCNC(=S)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C19H23BrN2S/c1-14(2)16-7-5-15(6-8-16)4-3-13-21-19(23)22-18-11-9-17(20)10-12-18/h5-12,14H,3-4,13H2,1-2H3,(H2,21,22,23)
InChIKeyBIEXHXHQQXBUGA-UHFFFAOYSA-N
XLogP5.49
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.38
LogP ≤ 55.49
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-chlorophenyl)propyl]thiourea
CID 100672550
1-(4-bromo-3-methylphenyl)-3-[3-(4-propan-2-ylphenyl)propyl]thiourea
CID 100756624
1-decyl-3-(4-propan-2-ylphenyl)thiourea
CID 19651185
1-[3-(4-propan-2-ylphenyl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 100756561
1-[(4-bromophenyl)methyl]-3-(4-propan-2-ylphenyl)urea
CID 108899366
1-(4-bromophenyl)-3-propylthiourea
CID 2244101
1-[2-(dimethylamino)ethyl]-3-(4-propan-2-ylphenyl)thiourea
CID 8624818
1-(4-ethylphenyl)-3-[3-(4-methylphenyl)propyl]thiourea
CID 100611547
1-[(4-bromophenyl)methyl]-1-methyl-3-(4-propan-2-ylphenyl)thiourea
CID 8682379
1-[3-(4-methoxyphenyl)propyl]-3-(4-propan-2-yloxyphenyl)thiourea
CID 100677810
1-(3,3-diphenylpropyl)-3-(4-propan-2-ylphenyl)thiourea
CID 19650217
dimethyl-[2-[[(4-propan-2-ylphenyl)carbamothioylamino]carbamothioylamino]ethyl]azanium
CID 8619130

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[3-(4-propan-2-ylphenyl)propyl]thiourea?
The IUPAC name of 1-(4-bromophenyl)-3-[3-(4-propan-2-ylphenyl)propyl]thiourea (CID 100756521) is 1-(4-bromophenyl)-3-[3-(4-propan-2-ylphenyl)propyl]thiourea.
What is the SMILES notation for 1-(4-bromophenyl)-3-[3-(4-propan-2-ylphenyl)propyl]thiourea?
The canonical SMILES for 1-(4-bromophenyl)-3-[3-(4-propan-2-ylphenyl)propyl]thiourea is CC(C)c1ccc(CCCNC(=S)Nc2ccc(Br)cc2)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-[3-(4-propan-2-ylphenyl)propyl]thiourea?
The InChIKey is BIEXHXHQQXBUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN2S/c1-14(2)16-7-5-15(6-8-16)4-3-13-21-19(23)22-18-11-9-17(20)10-12-18/h5-12,14H,3-4,13H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-(4-bromophenyl)-3-[3-(4-propan-2-ylphenyl)propyl]thiourea?
1-(4-bromophenyl)-3-[3-(4-propan-2-ylphenyl)propyl]thiourea has a molecular weight of 391.38 g/mol, XLogP of 5.49, 6 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-propan-2-ylphenyl)propyl]thiourea is sourced from PubChem (CID 100756521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).