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

C20H25BrN2S — CID 100756624

IUPAC1-(4-bromo-3-methylphenyl)-3-[3-(4-propan-2-ylphenyl)propyl]thiourea
SMILESCc1cc(NC(=S)NCCCc2ccc(C(C)C)cc2)ccc1Br
InChIInChI=1S/C20H25BrN2S/c1-14(2)17-8-6-16(7-9-17)5-4-12-22-20(24)23-18-10-11-19(21)15(3)13-18/h6-11,13-14H,4-5,12H2,1-3H3,(H2,22,23,24)
InChIKeyIIRRXDMLBMBKOS-UHFFFAOYSA-N
MW405.41 g/mol
LogP5.80
Rot. Bonds6

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

1-(4-bromo-3-methylphenyl)-3-[3-(4-propan-2-ylphenyl)propyl]thiourea (PubChem CID 100756624) has the molecular formula C20H25BrN2S and a molecular weight of 405.41 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-3-[3-(4-propan-2-ylphenyl)propyl]thiourea.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)-3-[3-(4-propan-2-ylphenyl)propyl]thiourea
PubChem CID100756624
Molecular FormulaC20H25BrN2S
Molecular Weight405.41 g/mol
Exact Mass404.09
IUPAC Name1-(4-bromo-3-methylphenyl)-3-[3-(4-propan-2-ylphenyl)propyl]thiourea
SMILESCc1cc(NC(=S)NCCCc2ccc(C(C)C)cc2)ccc1Br
InChIInChI=1S/C20H25BrN2S/c1-14(2)17-8-6-16(7-9-17)5-4-12-22-20(24)23-18-10-11-19(21)15(3)13-18/h6-11,13-14H,4-5,12H2,1-3H3,(H2,22,23,24)
InChIKeyIIRRXDMLBMBKOS-UHFFFAOYSA-N
XLogP5.80
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 ≤ 55.80
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-(4-bromo-3-methylphenyl)-3-[3-(3-methylphenyl)propyl]thiourea
CID 100613394
1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-[3-(4-propan-2-ylphenyl)propyl]thiourea
CID 100756857
1-[3-(4-propan-2-ylphenyl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 100756561
1-(4-bromo-3-methylphenyl)-3-(3-naphthalen-1-ylpropyl)thiourea
CID 100757156
1-(4-bromo-3-methylphenyl)-3-(4-propan-2-ylphenyl)urea
CID 108991650
1-(3-chloro-4-methylphenyl)-3-[3-(4-chlorophenyl)propyl]thiourea
CID 100672727
ethyl 4-[(4-bromo-3-methylphenyl)carbamothioylamino]butanoate
CID 3684881
1-[3-(azepan-1-yl)propyl]-3-(4-bromo-3-methylphenyl)thiourea
CID 100616502
1-(3-bromophenyl)-3-[3-(4-methylphenyl)propyl]thiourea
CID 100611367
1-decyl-3-(4-propan-2-ylphenyl)thiourea
CID 19651185
1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-(4-propan-2-ylphenyl)propyl]thiourea
CID 100756802

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)-3-[3-(4-propan-2-ylphenyl)propyl]thiourea?
The IUPAC name of 1-(4-bromo-3-methylphenyl)-3-[3-(4-propan-2-ylphenyl)propyl]thiourea (CID 100756624) is 1-(4-bromo-3-methylphenyl)-3-[3-(4-propan-2-ylphenyl)propyl]thiourea.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-3-[3-(4-propan-2-ylphenyl)propyl]thiourea?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)-3-[3-(4-propan-2-ylphenyl)propyl]thiourea is Cc1cc(NC(=S)NCCCc2ccc(C(C)C)cc2)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)-3-[3-(4-propan-2-ylphenyl)propyl]thiourea?
The InChIKey is IIRRXDMLBMBKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN2S/c1-14(2)17-8-6-16(7-9-17)5-4-12-22-20(24)23-18-10-11-19(21)15(3)13-18/h6-11,13-14H,4-5,12H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-(4-bromo-3-methylphenyl)-3-[3-(4-propan-2-ylphenyl)propyl]thiourea?
1-(4-bromo-3-methylphenyl)-3-[3-(4-propan-2-ylphenyl)propyl]thiourea has a molecular weight of 405.41 g/mol, XLogP of 5.80, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenyl)-3-[3-(4-propan-2-ylphenyl)propyl]thiourea is sourced from PubChem (CID 100756624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).