1-(2,4-dimethylphenyl)-3-[1-(2-phenylethyl)cyclopentyl]thiourea

C22H28N2S — CID 100764895

IUPAC1-(2,4-dimethylphenyl)-3-[1-(2-phenylethyl)cyclopentyl]thiourea
SMILESCc1ccc(NC(=S)NC2(CCc3ccccc3)CCCC2)c(C)c1
InChIInChI=1S/C22H28N2S/c1-17-10-11-20(18(2)16-17)23-21(25)24-22(13-6-7-14-22)15-12-19-8-4-3-5-9-19/h3-5,8-11,16H,6-7,12-15H2,1-2H3,(H2,23,24,25)
InChIKeyNCPUJNVGIFGLNK-UHFFFAOYSA-N
MW352.55 g/mol
LogP5.54
Rot. Bonds5

About 1-(2,4-dimethylphenyl)-3-[1-(2-phenylethyl)cyclopentyl]thiourea

1-(2,4-dimethylphenyl)-3-[1-(2-phenylethyl)cyclopentyl]thiourea (PubChem CID 100764895) has the molecular formula C22H28N2S and a molecular weight of 352.55 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-3-[1-(2-phenylethyl)cyclopentyl]thiourea.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-3-[1-(2-phenylethyl)cyclopentyl]thiourea
PubChem CID100764895
Molecular FormulaC22H28N2S
Molecular Weight352.55 g/mol
Exact Mass352.20
IUPAC Name1-(2,4-dimethylphenyl)-3-[1-(2-phenylethyl)cyclopentyl]thiourea
SMILESCc1ccc(NC(=S)NC2(CCc3ccccc3)CCCC2)c(C)c1
InChIInChI=1S/C22H28N2S/c1-17-10-11-20(18(2)16-17)23-21(25)24-22(13-6-7-14-22)15-12-19-8-4-3-5-9-19/h3-5,8-11,16H,6-7,12-15H2,1-2H3,(H2,23,24,25)
InChIKeyNCPUJNVGIFGLNK-UHFFFAOYSA-N
XLogP5.54
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.55
LogP ≤ 55.54
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-(2-phenylethyl)cyclopentyl]thiourea
CID 100765224
1-(3,5-dimethylphenyl)-3-[1-[2-(3-methylphenyl)ethyl]cyclopentyl]thiourea
CID 100765123
ethyl 2-methyl-3-[[1-(2-phenylethyl)cyclopentyl]carbamothioylamino]benzoate
CID 100770236
1-(2,4-dimethylphenyl)-3-(1-propan-2-ylcyclopentyl)thiourea
CID 100764876
1-(8-methoxyquinolin-5-yl)-3-[1-(2-phenylethyl)cyclopentyl]thiourea
CID 100773086
1-(2,4-dimethylphenyl)-3-(3-phenylpropanoylamino)thiourea
CID 17371958
1-[1-(2-phenylethyl)cyclopentyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100771317
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[2-(3-methylphenyl)ethyl]cyclopentyl]thiourea
CID 100768031
2-[1-[(2,4-dimethylphenyl)carbamoylamino]cyclopentyl]acetic acid
CID 64699643
1-(2,4-dimethylphenyl)-3-[(2-methylphenyl)methyl]thiourea
CID 92766117
1-[1-[2-(4-chlorophenyl)ethyl]cyclopentyl]-3-(6-methyl-2-pyridinyl)thiourea
CID 100772253
methyl 4-chloro-3-[[1-[2-(4-chlorophenyl)ethyl]cyclopentyl]carbamothioylamino]benzoate
CID 100769833

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-3-[1-(2-phenylethyl)cyclopentyl]thiourea?
The IUPAC name of 1-(2,4-dimethylphenyl)-3-[1-(2-phenylethyl)cyclopentyl]thiourea (CID 100764895) is 1-(2,4-dimethylphenyl)-3-[1-(2-phenylethyl)cyclopentyl]thiourea.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-3-[1-(2-phenylethyl)cyclopentyl]thiourea?
The canonical SMILES for 1-(2,4-dimethylphenyl)-3-[1-(2-phenylethyl)cyclopentyl]thiourea is Cc1ccc(NC(=S)NC2(CCc3ccccc3)CCCC2)c(C)c1.
What is the InChIKey of 1-(2,4-dimethylphenyl)-3-[1-(2-phenylethyl)cyclopentyl]thiourea?
The InChIKey is NCPUJNVGIFGLNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2S/c1-17-10-11-20(18(2)16-17)23-21(25)24-22(13-6-7-14-22)15-12-19-8-4-3-5-9-19/h3-5,8-11,16H,6-7,12-15H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-(2,4-dimethylphenyl)-3-[1-(2-phenylethyl)cyclopentyl]thiourea?
1-(2,4-dimethylphenyl)-3-[1-(2-phenylethyl)cyclopentyl]thiourea has a molecular weight of 352.55 g/mol, XLogP of 5.54, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-3-[1-(2-phenylethyl)cyclopentyl]thiourea is sourced from PubChem (CID 100764895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).