1-[1-(4-ethoxyphenyl)cyclopentyl]-3-(3-fluorophenyl)thiourea

C20H23FN2OS — CID 100768099

IUPAC1-[1-(4-ethoxyphenyl)cyclopentyl]-3-(3-fluorophenyl)thiourea
SMILESCCOc1ccc(C2(NC(=S)Nc3cccc(F)c3)CCCC2)cc1
InChIInChI=1S/C20H23FN2OS/c1-2-24-18-10-8-15(9-11-18)20(12-3-4-13-20)23-19(25)22-17-7-5-6-16(21)14-17/h5-11,14H,2-4,12-13H2,1H3,(H2,22,23,25)
InChIKeyHBSQDQDSPGESOX-UHFFFAOYSA-N
MW358.48 g/mol
LogP4.98
Rot. Bonds5

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

1-[1-(4-ethoxyphenyl)cyclopentyl]-3-(3-fluorophenyl)thiourea (PubChem CID 100768099) has the molecular formula C20H23FN2OS and a molecular weight of 358.48 g/mol. Its IUPAC name is 1-[1-(4-ethoxyphenyl)cyclopentyl]-3-(3-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[1-(4-ethoxyphenyl)cyclopentyl]-3-(3-fluorophenyl)thiourea
PubChem CID100768099
Molecular FormulaC20H23FN2OS
Molecular Weight358.48 g/mol
Exact Mass358.15
IUPAC Name1-[1-(4-ethoxyphenyl)cyclopentyl]-3-(3-fluorophenyl)thiourea
SMILESCCOc1ccc(C2(NC(=S)Nc3cccc(F)c3)CCCC2)cc1
InChIInChI=1S/C20H23FN2OS/c1-2-24-18-10-8-15(9-11-18)20(12-3-4-13-20)23-19(25)22-17-7-5-6-16(21)14-17/h5-11,14H,2-4,12-13H2,1H3,(H2,22,23,25)
InChIKeyHBSQDQDSPGESOX-UHFFFAOYSA-N
XLogP4.98
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 54.98
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-(3-ethoxyphenyl)-3-[1-(4-methylphenyl)cyclopentyl]thiourea
CID 100769861
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(4-ethoxyphenyl)cyclopentyl]thiourea
CID 100768743
1-(4-bromo-3-chlorophenyl)-3-[1-(4-ethoxyphenyl)cyclopentyl]thiourea
CID 100769265
methyl 3-[[1-(4-ethoxyphenyl)cyclopentyl]carbamothioylamino]-2-methylbenzoate
CID 100769038
1-(3-fluorophenyl)-3-[1-[3-(trifluoromethyl)phenyl]cyclopentyl]thiourea
CID 100768081
1-(3-methylphenyl)-3-[1-(4-methylphenyl)cyclopentyl]thiourea
CID 100764603
methyl 3-[[1-(4-methoxyphenyl)cyclopentyl]carbamothioylamino]benzoate
CID 100769976
1-[1-(2-chlorophenyl)cyclopentyl]-3-(3-fluorophenyl)thiourea
CID 100768085
1-(4-ethylphenyl)-3-[1-(4-methoxyphenyl)cyclopentyl]thiourea
CID 100766912
1-(4-ethoxyphenyl)-3-(1-ethylcyclopentyl)thiourea
CID 100766452
1-(3-methoxyphenyl)-3-(1-pyridin-4-ylcyclopentyl)thiourea
CID 100766059
ethyl 4-[[1-(4-ethoxyphenyl)cyclopentyl]carbamothioylamino]-3-methylbenzoate
CID 100770396

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-ethoxyphenyl)cyclopentyl]-3-(3-fluorophenyl)thiourea?
The IUPAC name of 1-[1-(4-ethoxyphenyl)cyclopentyl]-3-(3-fluorophenyl)thiourea (CID 100768099) is 1-[1-(4-ethoxyphenyl)cyclopentyl]-3-(3-fluorophenyl)thiourea.
What is the SMILES notation for 1-[1-(4-ethoxyphenyl)cyclopentyl]-3-(3-fluorophenyl)thiourea?
The canonical SMILES for 1-[1-(4-ethoxyphenyl)cyclopentyl]-3-(3-fluorophenyl)thiourea is CCOc1ccc(C2(NC(=S)Nc3cccc(F)c3)CCCC2)cc1.
What is the InChIKey of 1-[1-(4-ethoxyphenyl)cyclopentyl]-3-(3-fluorophenyl)thiourea?
The InChIKey is HBSQDQDSPGESOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2OS/c1-2-24-18-10-8-15(9-11-18)20(12-3-4-13-20)23-19(25)22-17-7-5-6-16(21)14-17/h5-11,14H,2-4,12-13H2,1H3,(H2,22,23,25).
What are the key properties of 1-[1-(4-ethoxyphenyl)cyclopentyl]-3-(3-fluorophenyl)thiourea?
1-[1-(4-ethoxyphenyl)cyclopentyl]-3-(3-fluorophenyl)thiourea has a molecular weight of 358.48 g/mol, XLogP of 4.98, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-ethoxyphenyl)cyclopentyl]-3-(3-fluorophenyl)thiourea is sourced from PubChem (CID 100768099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).