1-[(3-bromo-4-fluorophenyl)methyl]-3-(2,4,5-trimethylphenyl)thiourea

C17H18BrFN2S — CID 3818955

IUPAC1-[(3-bromo-4-fluorophenyl)methyl]-3-(2,4,5-trimethylphenyl)thiourea
SMILESCc1cc(C)c(NC(=S)NCc2ccc(F)c(Br)c2)cc1C
InChIInChI=1S/C17H18BrFN2S/c1-10-6-12(3)16(7-11(10)2)21-17(22)20-9-13-4-5-15(19)14(18)8-13/h4-8H,9H2,1-3H3,(H2,20,21,22)
InChIKeyGDAJCGSCCAFIPX-UHFFFAOYSA-N
MW381.31 g/mol
LogP5.00
Rot. Bonds3

About 1-[(3-bromo-4-fluorophenyl)methyl]-3-(2,4,5-trimethylphenyl)thiourea

1-[(3-bromo-4-fluorophenyl)methyl]-3-(2,4,5-trimethylphenyl)thiourea (PubChem CID 3818955) has the molecular formula C17H18BrFN2S and a molecular weight of 381.31 g/mol. Its IUPAC name is 1-[(3-bromo-4-fluorophenyl)methyl]-3-(2,4,5-trimethylphenyl)thiourea.

Molecular Properties

Compound Name1-[(3-bromo-4-fluorophenyl)methyl]-3-(2,4,5-trimethylphenyl)thiourea
PubChem CID3818955
Molecular FormulaC17H18BrFN2S
Molecular Weight381.31 g/mol
Exact Mass380.04
IUPAC Name1-[(3-bromo-4-fluorophenyl)methyl]-3-(2,4,5-trimethylphenyl)thiourea
SMILESCc1cc(C)c(NC(=S)NCc2ccc(F)c(Br)c2)cc1C
InChIInChI=1S/C17H18BrFN2S/c1-10-6-12(3)16(7-11(10)2)21-17(22)20-9-13-4-5-15(19)14(18)8-13/h4-8H,9H2,1-3H3,(H2,20,21,22)
InChIKeyGDAJCGSCCAFIPX-UHFFFAOYSA-N
XLogP5.00
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.31
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-bromo-4-fluorophenyl)methyl]-3-(4-bromophenyl)thiourea
CID 3256503
N-[(3-bromo-4-fluorophenyl)methyl]-4-chloro-2-methylaniline
CID 30059054
N-[(3-bromo-4-fluorophenyl)methyl]hydroxylamine
CID 82686499
N-[(3-bromo-4-fluorophenyl)methyl]propanamide
CID 91448069
N-[(3-bromo-4-fluorophenyl)methyl]-2,4,6-trimethylaniline
CID 63448598
2-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-4-methylaniline
CID 104722568
5-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-4-fluoro-2-methylaniline
CID 107591598
(3-bromo-4-fluorophenyl)methylurea
CID 131036089
N-[(3-bromo-4-fluorophenyl)methyl]-2,5-dichloro-4-methylaniline
CID 104726083
2,6-dibromo-N-[(3-bromo-4-fluorophenyl)methyl]-4-methylaniline
CID 28984078
1-[(2-bromophenyl)methyl]-3-(4-chloro-2-methylphenyl)thiourea
CID 3482975
N-[(3-bromo-4-fluorophenyl)methyl]-2,6-difluoro-3-methylaniline
CID 82818051

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-3-(2,4,5-trimethylphenyl)thiourea?
The IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-3-(2,4,5-trimethylphenyl)thiourea (CID 3818955) is 1-[(3-bromo-4-fluorophenyl)methyl]-3-(2,4,5-trimethylphenyl)thiourea.
What is the SMILES notation for 1-[(3-bromo-4-fluorophenyl)methyl]-3-(2,4,5-trimethylphenyl)thiourea?
The canonical SMILES for 1-[(3-bromo-4-fluorophenyl)methyl]-3-(2,4,5-trimethylphenyl)thiourea is Cc1cc(C)c(NC(=S)NCc2ccc(F)c(Br)c2)cc1C.
What is the InChIKey of 1-[(3-bromo-4-fluorophenyl)methyl]-3-(2,4,5-trimethylphenyl)thiourea?
The InChIKey is GDAJCGSCCAFIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrFN2S/c1-10-6-12(3)16(7-11(10)2)21-17(22)20-9-13-4-5-15(19)14(18)8-13/h4-8H,9H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-[(3-bromo-4-fluorophenyl)methyl]-3-(2,4,5-trimethylphenyl)thiourea?
1-[(3-bromo-4-fluorophenyl)methyl]-3-(2,4,5-trimethylphenyl)thiourea has a molecular weight of 381.31 g/mol, XLogP of 5.00, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-fluorophenyl)methyl]-3-(2,4,5-trimethylphenyl)thiourea is sourced from PubChem (CID 3818955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).