1-[1-(4-bromophenyl)ethyl]-3-(4-butyl-2-methylphenyl)thiourea

C20H25BrN2S — CID 3843357

IUPAC1-[1-(4-bromophenyl)ethyl]-3-(4-butyl-2-methylphenyl)thiourea
SMILESCCCCc1ccc(NC(=S)NC(C)c2ccc(Br)cc2)c(C)c1
InChIInChI=1S/C20H25BrN2S/c1-4-5-6-16-7-12-19(14(2)13-16)23-20(24)22-15(3)17-8-10-18(21)11-9-17/h7-13,15H,4-6H2,1-3H3,(H2,22,23,24)
InChIKeyQAPAWZWPBLHDBX-UHFFFAOYSA-N
MW405.41 g/mol
LogP6.15
Rot. Bonds6

About 1-[1-(4-bromophenyl)ethyl]-3-(4-butyl-2-methylphenyl)thiourea

1-[1-(4-bromophenyl)ethyl]-3-(4-butyl-2-methylphenyl)thiourea (PubChem CID 3843357) has the molecular formula C20H25BrN2S and a molecular weight of 405.41 g/mol. Its IUPAC name is 1-[1-(4-bromophenyl)ethyl]-3-(4-butyl-2-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[1-(4-bromophenyl)ethyl]-3-(4-butyl-2-methylphenyl)thiourea
PubChem CID3843357
Molecular FormulaC20H25BrN2S
Molecular Weight405.41 g/mol
Exact Mass404.09
IUPAC Name1-[1-(4-bromophenyl)ethyl]-3-(4-butyl-2-methylphenyl)thiourea
SMILESCCCCc1ccc(NC(=S)NC(C)c2ccc(Br)cc2)c(C)c1
InChIInChI=1S/C20H25BrN2S/c1-4-5-6-16-7-12-19(14(2)13-16)23-20(24)22-15(3)17-8-10-18(21)11-9-17/h7-13,15H,4-6H2,1-3H3,(H2,22,23,24)
InChIKeyQAPAWZWPBLHDBX-UHFFFAOYSA-N
XLogP6.15
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.41
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromophenyl)ethyl]-3-(4-butyl-2-methylphenyl)thiourea?
The IUPAC name of 1-[1-(4-bromophenyl)ethyl]-3-(4-butyl-2-methylphenyl)thiourea (CID 3843357) is 1-[1-(4-bromophenyl)ethyl]-3-(4-butyl-2-methylphenyl)thiourea.
What is the SMILES notation for 1-[1-(4-bromophenyl)ethyl]-3-(4-butyl-2-methylphenyl)thiourea?
The canonical SMILES for 1-[1-(4-bromophenyl)ethyl]-3-(4-butyl-2-methylphenyl)thiourea is CCCCc1ccc(NC(=S)NC(C)c2ccc(Br)cc2)c(C)c1.
What is the InChIKey of 1-[1-(4-bromophenyl)ethyl]-3-(4-butyl-2-methylphenyl)thiourea?
The InChIKey is QAPAWZWPBLHDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN2S/c1-4-5-6-16-7-12-19(14(2)13-16)23-20(24)22-15(3)17-8-10-18(21)11-9-17/h7-13,15H,4-6H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-[1-(4-bromophenyl)ethyl]-3-(4-butyl-2-methylphenyl)thiourea?
1-[1-(4-bromophenyl)ethyl]-3-(4-butyl-2-methylphenyl)thiourea has a molecular weight of 405.41 g/mol, XLogP of 6.15, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-bromophenyl)ethyl]-3-(4-butyl-2-methylphenyl)thiourea is sourced from PubChem (CID 3843357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).