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

C21H26N2OS — CID 100769861

IUPAC1-(3-ethoxyphenyl)-3-[1-(4-methylphenyl)cyclopentyl]thiourea
SMILESCCOc1cccc(NC(=S)NC2(c3ccc(C)cc3)CCCC2)c1
InChIInChI=1S/C21H26N2OS/c1-3-24-19-8-6-7-18(15-19)22-20(25)23-21(13-4-5-14-21)17-11-9-16(2)10-12-17/h6-12,15H,3-5,13-14H2,1-2H3,(H2,22,23,25)
InChIKeyJFESQVRHIBTZKU-UHFFFAOYSA-N
MW354.52 g/mol
LogP5.15
Rot. Bonds5

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

1-(3-ethoxyphenyl)-3-[1-(4-methylphenyl)cyclopentyl]thiourea (PubChem CID 100769861) has the molecular formula C21H26N2OS and a molecular weight of 354.52 g/mol. Its IUPAC name is 1-(3-ethoxyphenyl)-3-[1-(4-methylphenyl)cyclopentyl]thiourea.

Molecular Properties

Compound Name1-(3-ethoxyphenyl)-3-[1-(4-methylphenyl)cyclopentyl]thiourea
PubChem CID100769861
Molecular FormulaC21H26N2OS
Molecular Weight354.52 g/mol
Exact Mass354.18
IUPAC Name1-(3-ethoxyphenyl)-3-[1-(4-methylphenyl)cyclopentyl]thiourea
SMILESCCOc1cccc(NC(=S)NC2(c3ccc(C)cc3)CCCC2)c1
InChIInChI=1S/C21H26N2OS/c1-3-24-19-8-6-7-18(15-19)22-20(25)23-21(13-4-5-14-21)17-11-9-16(2)10-12-17/h6-12,15H,3-5,13-14H2,1-2H3,(H2,22,23,25)
InChIKeyJFESQVRHIBTZKU-UHFFFAOYSA-N
XLogP5.15
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.52
LogP ≤ 55.15
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-[1-(4-ethoxyphenyl)cyclopentyl]-3-(3-fluorophenyl)thiourea
CID 100768099
1-(3-methylphenyl)-3-[1-(4-methylphenyl)cyclopentyl]thiourea
CID 100764603
1-(3-methoxyphenyl)-3-(1-pyridin-4-ylcyclopentyl)thiourea
CID 100766059
1-(4-bromo-3-chlorophenyl)-3-[1-(4-ethoxyphenyl)cyclopentyl]thiourea
CID 100769265
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(4-ethoxyphenyl)cyclopentyl]thiourea
CID 100768743
1-(4-methylphenyl)-3-[1-(3-methylphenyl)cyclopentyl]thiourea
CID 100764726
methyl 3-[[1-(4-ethoxyphenyl)cyclopentyl]carbamothioylamino]-2-methylbenzoate
CID 100769038
1-(3-ethoxyphenyl)-3-phenylthiourea
CID 3249532
1-(3-chloro-4-fluorophenyl)-3-[1-(4-methylphenyl)cyclopentyl]thiourea
CID 100768468
methyl 3-[[1-(4-methoxyphenyl)cyclopentyl]carbamothioylamino]benzoate
CID 100769976
1-(1-ethylcyclopentyl)-3-(3-prop-2-enoxyphenyl)thiourea
CID 100771289
1-[3-(azepan-1-yl)propyl]-3-(3-ethoxyphenyl)thiourea
CID 100616869

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxyphenyl)-3-[1-(4-methylphenyl)cyclopentyl]thiourea?
The IUPAC name of 1-(3-ethoxyphenyl)-3-[1-(4-methylphenyl)cyclopentyl]thiourea (CID 100769861) is 1-(3-ethoxyphenyl)-3-[1-(4-methylphenyl)cyclopentyl]thiourea.
What is the SMILES notation for 1-(3-ethoxyphenyl)-3-[1-(4-methylphenyl)cyclopentyl]thiourea?
The canonical SMILES for 1-(3-ethoxyphenyl)-3-[1-(4-methylphenyl)cyclopentyl]thiourea is CCOc1cccc(NC(=S)NC2(c3ccc(C)cc3)CCCC2)c1.
What is the InChIKey of 1-(3-ethoxyphenyl)-3-[1-(4-methylphenyl)cyclopentyl]thiourea?
The InChIKey is JFESQVRHIBTZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2OS/c1-3-24-19-8-6-7-18(15-19)22-20(25)23-21(13-4-5-14-21)17-11-9-16(2)10-12-17/h6-12,15H,3-5,13-14H2,1-2H3,(H2,22,23,25).
What are the key properties of 1-(3-ethoxyphenyl)-3-[1-(4-methylphenyl)cyclopentyl]thiourea?
1-(3-ethoxyphenyl)-3-[1-(4-methylphenyl)cyclopentyl]thiourea has a molecular weight of 354.52 g/mol, XLogP of 5.15, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxyphenyl)-3-[1-(4-methylphenyl)cyclopentyl]thiourea is sourced from PubChem (CID 100769861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).