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

C20H22BrClN2OS — CID 100769265

IUPAC1-(4-bromo-3-chlorophenyl)-3-[1-(4-ethoxyphenyl)cyclopentyl]thiourea
SMILESCCOc1ccc(C2(NC(=S)Nc3ccc(Br)c(Cl)c3)CCCC2)cc1
InChIInChI=1S/C20H22BrClN2OS/c1-2-25-16-8-5-14(6-9-16)20(11-3-4-12-20)24-19(26)23-15-7-10-17(21)18(22)13-15/h5-10,13H,2-4,11-12H2,1H3,(H2,23,24,26)
InChIKeyIPQDAWVNCXWDBI-UHFFFAOYSA-N
MW453.83 g/mol
LogP6.26
Rot. Bonds5

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

1-(4-bromo-3-chlorophenyl)-3-[1-(4-ethoxyphenyl)cyclopentyl]thiourea (PubChem CID 100769265) has the molecular formula C20H22BrClN2OS and a molecular weight of 453.83 g/mol. Its IUPAC name is 1-(4-bromo-3-chlorophenyl)-3-[1-(4-ethoxyphenyl)cyclopentyl]thiourea.

Molecular Properties

Compound Name1-(4-bromo-3-chlorophenyl)-3-[1-(4-ethoxyphenyl)cyclopentyl]thiourea
PubChem CID100769265
Molecular FormulaC20H22BrClN2OS
Molecular Weight453.83 g/mol
Exact Mass452.03
IUPAC Name1-(4-bromo-3-chlorophenyl)-3-[1-(4-ethoxyphenyl)cyclopentyl]thiourea
SMILESCCOc1ccc(C2(NC(=S)Nc3ccc(Br)c(Cl)c3)CCCC2)cc1
InChIInChI=1S/C20H22BrClN2OS/c1-2-25-16-8-5-14(6-9-16)20(11-3-4-12-20)24-19(26)23-15-7-10-17(21)18(22)13-15/h5-10,13H,2-4,11-12H2,1H3,(H2,23,24,26)
InChIKeyIPQDAWVNCXWDBI-UHFFFAOYSA-N
XLogP6.26
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.83
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(4-ethoxyphenyl)cyclopentyl]thiourea
CID 100768743
1-[1-(4-ethoxyphenyl)cyclopentyl]-3-(3-fluorophenyl)thiourea
CID 100768099
1-(3-ethoxyphenyl)-3-[1-(4-methylphenyl)cyclopentyl]thiourea
CID 100769861
1-(4-chlorophenyl)-3-[1-(4-methoxyphenyl)cyclopentyl]thiourea
CID 100765643
1-(3-chloro-4-fluorophenyl)-3-[1-(4-methylphenyl)cyclopentyl]thiourea
CID 100768468
ethyl 2-chloro-4-[(1-pyridin-4-ylcyclopentyl)carbamothioylamino]benzoate
CID 100770838
1-(4-ethylphenyl)-3-[1-(4-methoxyphenyl)cyclopentyl]thiourea
CID 100766912
1-(4-ethoxyphenyl)-3-(1-ethylcyclopentyl)thiourea
CID 100766452
1-(3-chloro-4-methoxyphenyl)-3-(1-pyridin-4-ylcyclopentyl)thiourea
CID 100767724
ethyl 4-[[1-(4-ethoxyphenyl)cyclopentyl]carbamothioylamino]-3-methylbenzoate
CID 100770396
methyl 3-[[1-(4-ethoxyphenyl)cyclopentyl]carbamothioylamino]-2-methylbenzoate
CID 100769038
1-(4-bromo-3-chlorophenyl)-3-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]thiourea
CID 100580130

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-chlorophenyl)-3-[1-(4-ethoxyphenyl)cyclopentyl]thiourea?
The IUPAC name of 1-(4-bromo-3-chlorophenyl)-3-[1-(4-ethoxyphenyl)cyclopentyl]thiourea (CID 100769265) is 1-(4-bromo-3-chlorophenyl)-3-[1-(4-ethoxyphenyl)cyclopentyl]thiourea.
What is the SMILES notation for 1-(4-bromo-3-chlorophenyl)-3-[1-(4-ethoxyphenyl)cyclopentyl]thiourea?
The canonical SMILES for 1-(4-bromo-3-chlorophenyl)-3-[1-(4-ethoxyphenyl)cyclopentyl]thiourea is CCOc1ccc(C2(NC(=S)Nc3ccc(Br)c(Cl)c3)CCCC2)cc1.
What is the InChIKey of 1-(4-bromo-3-chlorophenyl)-3-[1-(4-ethoxyphenyl)cyclopentyl]thiourea?
The InChIKey is IPQDAWVNCXWDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrClN2OS/c1-2-25-16-8-5-14(6-9-16)20(11-3-4-12-20)24-19(26)23-15-7-10-17(21)18(22)13-15/h5-10,13H,2-4,11-12H2,1H3,(H2,23,24,26).
What are the key properties of 1-(4-bromo-3-chlorophenyl)-3-[1-(4-ethoxyphenyl)cyclopentyl]thiourea?
1-(4-bromo-3-chlorophenyl)-3-[1-(4-ethoxyphenyl)cyclopentyl]thiourea has a molecular weight of 453.83 g/mol, XLogP of 6.26, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-chlorophenyl)-3-[1-(4-ethoxyphenyl)cyclopentyl]thiourea is sourced from PubChem (CID 100769265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).