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

C19H19BrClFN2S — CID 100757628

IUPAC1-(4-bromo-3-chlorophenyl)-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea
SMILESFc1ccc(C2(CNC(=S)Nc3ccc(Br)c(Cl)c3)CCCC2)cc1
InChIInChI=1S/C19H19BrClFN2S/c20-16-8-7-15(11-17(16)21)24-18(25)23-12-19(9-1-2-10-19)13-3-5-14(22)6-4-13/h3-8,11H,1-2,9-10,12H2,(H2,23,24,25)
InChIKeyUAEPWSDEOYBBGD-UHFFFAOYSA-N
MW441.80 g/mol
LogP6.04
Rot. Bonds4

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

1-(4-bromo-3-chlorophenyl)-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea (PubChem CID 100757628) has the molecular formula C19H19BrClFN2S and a molecular weight of 441.80 g/mol. Its IUPAC name is 1-(4-bromo-3-chlorophenyl)-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea.

Molecular Properties

Compound Name1-(4-bromo-3-chlorophenyl)-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea
PubChem CID100757628
Molecular FormulaC19H19BrClFN2S
Molecular Weight441.80 g/mol
Exact Mass440.01
IUPAC Name1-(4-bromo-3-chlorophenyl)-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea
SMILESFc1ccc(C2(CNC(=S)Nc3ccc(Br)c(Cl)c3)CCCC2)cc1
InChIInChI=1S/C19H19BrClFN2S/c20-16-8-7-15(11-17(16)21)24-18(25)23-12-19(9-1-2-10-19)13-3-5-14(22)6-4-13/h3-8,11H,1-2,9-10,12H2,(H2,23,24,25)
InChIKeyUAEPWSDEOYBBGD-UHFFFAOYSA-N
XLogP6.04
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.80
LogP ≤ 56.04
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-(4-bromo-3-methylphenyl)-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea
CID 100757582
1-(3,4-dimethylphenyl)-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea
CID 100757469
1-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100757700
1-(4-bromo-3-chlorophenyl)-3-[1-(4-ethoxyphenyl)cyclopentyl]thiourea
CID 100769265
1-(4-bromo-3-chlorophenyl)-3-prop-2-enylthiourea
CID 19687650
1-[4-chloro-6-(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea
CID 100789166
1-(4-bromo-3-chlorophenyl)-3-(pyridin-4-ylmethyl)thiourea
CID 100596259
2-bromo-5-chloro-N-[[1-(4-fluorophenyl)cyclopropyl]methyl]benzamide
CID 78891040
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-(3,4-difluorophenyl)-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]urea
CID 113214427
2-bromo-N-[[1-(4-fluorophenyl)cyclopentyl]methyl]-5-sulfamoylbenzamide
CID 60555860

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-chlorophenyl)-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea?
The IUPAC name of 1-(4-bromo-3-chlorophenyl)-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea (CID 100757628) is 1-(4-bromo-3-chlorophenyl)-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea.
What is the SMILES notation for 1-(4-bromo-3-chlorophenyl)-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea?
The canonical SMILES for 1-(4-bromo-3-chlorophenyl)-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea is Fc1ccc(C2(CNC(=S)Nc3ccc(Br)c(Cl)c3)CCCC2)cc1.
What is the InChIKey of 1-(4-bromo-3-chlorophenyl)-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea?
The InChIKey is UAEPWSDEOYBBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrClFN2S/c20-16-8-7-15(11-17(16)21)24-18(25)23-12-19(9-1-2-10-19)13-3-5-14(22)6-4-13/h3-8,11H,1-2,9-10,12H2,(H2,23,24,25).
What are the key properties of 1-(4-bromo-3-chlorophenyl)-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea?
1-(4-bromo-3-chlorophenyl)-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea has a molecular weight of 441.80 g/mol, XLogP of 6.04, 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-chlorophenyl)-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea is sourced from PubChem (CID 100757628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).