1-(4-cyclopentyloxyphenyl)-3-[1-(3,4-dimethylphenoxy)propan-2-yl]thiourea

C23H30N2O2S — CID 133230991

IUPAC1-(4-cyclopentyloxyphenyl)-3-[1-(3,4-dimethylphenoxy)propan-2-yl]thiourea
SMILESCc1ccc(OCC(C)NC(=S)Nc2ccc(OC3CCCC3)cc2)cc1C
InChIInChI=1S/C23H30N2O2S/c1-16-8-11-22(14-17(16)2)26-15-18(3)24-23(28)25-19-9-12-21(13-10-19)27-20-6-4-5-7-20/h8-14,18,20H,4-7,15H2,1-3H3,(H2,24,25,28)
InChIKeyZKFAJSAFWAEDNM-UHFFFAOYSA-N
MW398.57 g/mol
LogP5.38
Rot. Bonds7

About 1-(4-cyclopentyloxyphenyl)-3-[1-(3,4-dimethylphenoxy)propan-2-yl]thiourea

1-(4-cyclopentyloxyphenyl)-3-[1-(3,4-dimethylphenoxy)propan-2-yl]thiourea (PubChem CID 133230991) has the molecular formula C23H30N2O2S and a molecular weight of 398.57 g/mol. Its IUPAC name is 1-(4-cyclopentyloxyphenyl)-3-[1-(3,4-dimethylphenoxy)propan-2-yl]thiourea.

Molecular Properties

Compound Name1-(4-cyclopentyloxyphenyl)-3-[1-(3,4-dimethylphenoxy)propan-2-yl]thiourea
PubChem CID133230991
Molecular FormulaC23H30N2O2S
Molecular Weight398.57 g/mol
Exact Mass398.20
IUPAC Name1-(4-cyclopentyloxyphenyl)-3-[1-(3,4-dimethylphenoxy)propan-2-yl]thiourea
SMILESCc1ccc(OCC(C)NC(=S)Nc2ccc(OC3CCCC3)cc2)cc1C
InChIInChI=1S/C23H30N2O2S/c1-16-8-11-22(14-17(16)2)26-15-18(3)24-23(28)25-19-9-12-21(13-10-19)27-20-6-4-5-7-20/h8-14,18,20H,4-7,15H2,1-3H3,(H2,24,25,28)
InChIKeyZKFAJSAFWAEDNM-UHFFFAOYSA-N
XLogP5.38
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.57
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]-3-(3,4-dimethylphenyl)thiourea
CID 100752144
1-[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]-3-(4-fluorophenyl)thiourea
CID 100752360
1-(4-cyclopentyloxyphenyl)-3-[(1R)-1-(3,4-dimethylphenyl)ethyl]thiourea
CID 100730197
1-(4-cyclopentyloxyphenyl)-3-[1-(3,4-dimethylphenyl)ethyl]thiourea
CID 133216431
1-[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]-3-pyridin-4-ylthiourea
CID 100752974
1-(3-chloro-4-methylphenyl)-3-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]thiourea
CID 100752395
1-(3,4-dimethylphenyl)-3-[1-(4-methylphenoxy)propan-2-yl]thiourea
CID 133154738
1-(4-cyclopentyloxyphenyl)-3-[(1S)-1-(2,5-dimethylphenyl)ethyl]thiourea
CID 100670837
4-[[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]carbamothioylamino]-N,N-dimethylbenzamide
CID 100752898
4-[1-(3,4-dimethylphenoxy)propan-2-ylcarbamothioylamino]-N,N-dimethylbenzamide
CID 133230996
1-[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]-3-(3-fluorophenyl)thiourea
CID 100752452
1-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]-3-(2,5-dimethylphenyl)thiourea
CID 100752115

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclopentyloxyphenyl)-3-[1-(3,4-dimethylphenoxy)propan-2-yl]thiourea?
The IUPAC name of 1-(4-cyclopentyloxyphenyl)-3-[1-(3,4-dimethylphenoxy)propan-2-yl]thiourea (CID 133230991) is 1-(4-cyclopentyloxyphenyl)-3-[1-(3,4-dimethylphenoxy)propan-2-yl]thiourea.
What is the SMILES notation for 1-(4-cyclopentyloxyphenyl)-3-[1-(3,4-dimethylphenoxy)propan-2-yl]thiourea?
The canonical SMILES for 1-(4-cyclopentyloxyphenyl)-3-[1-(3,4-dimethylphenoxy)propan-2-yl]thiourea is Cc1ccc(OCC(C)NC(=S)Nc2ccc(OC3CCCC3)cc2)cc1C.
What is the InChIKey of 1-(4-cyclopentyloxyphenyl)-3-[1-(3,4-dimethylphenoxy)propan-2-yl]thiourea?
The InChIKey is ZKFAJSAFWAEDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O2S/c1-16-8-11-22(14-17(16)2)26-15-18(3)24-23(28)25-19-9-12-21(13-10-19)27-20-6-4-5-7-20/h8-14,18,20H,4-7,15H2,1-3H3,(H2,24,25,28).
What are the key properties of 1-(4-cyclopentyloxyphenyl)-3-[1-(3,4-dimethylphenoxy)propan-2-yl]thiourea?
1-(4-cyclopentyloxyphenyl)-3-[1-(3,4-dimethylphenoxy)propan-2-yl]thiourea has a molecular weight of 398.57 g/mol, XLogP of 5.38, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclopentyloxyphenyl)-3-[1-(3,4-dimethylphenoxy)propan-2-yl]thiourea is sourced from PubChem (CID 133230991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).