1-(4-bromo-3-methylphenyl)-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea

C20H22BrFN2S — CID 100757582

IUPAC1-(4-bromo-3-methylphenyl)-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea
SMILESCc1cc(NC(=S)NCC2(c3ccc(F)cc3)CCCC2)ccc1Br
InChIInChI=1S/C20H22BrFN2S/c1-14-12-17(8-9-18(14)21)24-19(25)23-13-20(10-2-3-11-20)15-4-6-16(22)7-5-15/h4-9,12H,2-3,10-11,13H2,1H3,(H2,23,24,25)
InChIKeyMNKZNWALDBUUQL-UHFFFAOYSA-N
MW421.38 g/mol
LogP5.70
Rot. Bonds4

About 1-(4-bromo-3-methylphenyl)-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea

1-(4-bromo-3-methylphenyl)-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea (PubChem CID 100757582) has the molecular formula C20H22BrFN2S and a molecular weight of 421.38 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea
PubChem CID100757582
Molecular FormulaC20H22BrFN2S
Molecular Weight421.38 g/mol
Exact Mass420.07
IUPAC Name1-(4-bromo-3-methylphenyl)-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea
SMILESCc1cc(NC(=S)NCC2(c3ccc(F)cc3)CCCC2)ccc1Br
InChIInChI=1S/C20H22BrFN2S/c1-14-12-17(8-9-18(14)21)24-19(25)23-13-20(10-2-3-11-20)15-4-6-16(22)7-5-15/h4-9,12H,2-3,10-11,13H2,1H3,(H2,23,24,25)
InChIKeyMNKZNWALDBUUQL-UHFFFAOYSA-N
XLogP5.70
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.38
LogP ≤ 55.70
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-(3,4-dimethylphenyl)-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea
CID 100757469
1-(4-bromo-3-chlorophenyl)-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea
CID 100757628
1-(4-bromo-3-methylphenyl)-3-[(2,5-difluorophenyl)methyl]thiourea
CID 3868173
1-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100757700
N-[[1-(4-fluorophenyl)cyclopentyl]methyl]-2-[(3-methylphenyl)carbamoylamino]acetamide
CID 60555754
N-(4-bromo-3-methylphenyl)-2-(4-fluorophenyl)acetamide
CID 4798945
1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-(4-methyl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea
CID 100789103
1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-[4-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 100789080
1-[4-(3,5-dimethylpiperidin-1-yl)-6-methylpyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea
CID 133178914
1-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea
CID 100788935
1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea
CID 100787213
1-[3-(azepan-1-yl)propyl]-3-(4-bromo-3-methylphenyl)thiourea
CID 100616502

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea?
The IUPAC name of 1-(4-bromo-3-methylphenyl)-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea (CID 100757582) is 1-(4-bromo-3-methylphenyl)-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea is Cc1cc(NC(=S)NCC2(c3ccc(F)cc3)CCCC2)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea?
The InChIKey is MNKZNWALDBUUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrFN2S/c1-14-12-17(8-9-18(14)21)24-19(25)23-13-20(10-2-3-11-20)15-4-6-16(22)7-5-15/h4-9,12H,2-3,10-11,13H2,1H3,(H2,23,24,25).
What are the key properties of 1-(4-bromo-3-methylphenyl)-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea?
1-(4-bromo-3-methylphenyl)-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea has a molecular weight of 421.38 g/mol, XLogP of 5.70, 4 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-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea is sourced from PubChem (CID 100757582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).