1-(4-cyclopentyloxyphenyl)-3-[(1S)-1-(3,4-diethoxyphenyl)ethyl]thiourea

C24H32N2O3S — CID 100743634

IUPAC1-(4-cyclopentyloxyphenyl)-3-[(1S)-1-(3,4-diethoxyphenyl)ethyl]thiourea
SMILESCCOc1ccc([C@H](C)NC(=S)Nc2ccc(OC3CCCC3)cc2)cc1OCC
InChIInChI=1S/C24H32N2O3S/c1-4-27-22-15-10-18(16-23(22)28-5-2)17(3)25-24(30)26-19-11-13-21(14-12-19)29-20-8-6-7-9-20/h10-17,20H,4-9H2,1-3H3,(H2,25,26,30)/t17-/m0/s1
InChIKeyUWZJLXZHJMXSGX-KRWDZBQOSA-N
MW428.60 g/mol
LogP5.85
Rot. Bonds9

About 1-(4-cyclopentyloxyphenyl)-3-[(1S)-1-(3,4-diethoxyphenyl)ethyl]thiourea

1-(4-cyclopentyloxyphenyl)-3-[(1S)-1-(3,4-diethoxyphenyl)ethyl]thiourea (PubChem CID 100743634) has the molecular formula C24H32N2O3S and a molecular weight of 428.60 g/mol. Its IUPAC name is 1-(4-cyclopentyloxyphenyl)-3-[(1S)-1-(3,4-diethoxyphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(4-cyclopentyloxyphenyl)-3-[(1S)-1-(3,4-diethoxyphenyl)ethyl]thiourea
PubChem CID100743634
Molecular FormulaC24H32N2O3S
Molecular Weight428.60 g/mol
Exact Mass428.21
IUPAC Name1-(4-cyclopentyloxyphenyl)-3-[(1S)-1-(3,4-diethoxyphenyl)ethyl]thiourea
SMILESCCOc1ccc([C@H](C)NC(=S)Nc2ccc(OC3CCCC3)cc2)cc1OCC
InChIInChI=1S/C24H32N2O3S/c1-4-27-22-15-10-18(16-23(22)28-5-2)17(3)25-24(30)26-19-11-13-21(14-12-19)29-20-8-6-7-9-20/h10-17,20H,4-9H2,1-3H3,(H2,25,26,30)/t17-/m0/s1
InChIKeyUWZJLXZHJMXSGX-KRWDZBQOSA-N
XLogP5.85
TPSA51.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.60
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(3,4-diethoxyphenyl)ethyl]-3-(4-ethoxyphenyl)thiourea
CID 133216947
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-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-3-(4-propan-2-ylphenyl)thiourea
CID 100742977
1-(4-cyclopentyloxyphenyl)-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea
CID 100643883
1-(4-cyclopentyloxyphenyl)-3-[(1R)-1-(4-methylphenyl)propyl]thiourea
CID 100651290
1-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-3-(3,4-dimethoxyphenyl)thiourea
CID 100743053
1-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-3-(3-ethoxyphenyl)thiourea
CID 100743405
1-[4-(cyanomethyl)phenyl]-3-[(1S)-1-(3,4-diethoxyphenyl)ethyl]thiourea
CID 100743113
1-(4-cyclopentyloxyphenyl)-3-[1-(4-methoxyphenyl)-3-methylbutyl]thiourea
CID 133215676
1-(4-cyclopentyloxyphenyl)-3-[(1S)-1-(2,5-dimethylphenyl)ethyl]thiourea
CID 100670837
1-(3-bromophenyl)-3-[(1S)-1-(3,4-diethoxyphenyl)ethyl]thiourea
CID 92524501

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclopentyloxyphenyl)-3-[(1S)-1-(3,4-diethoxyphenyl)ethyl]thiourea?
The IUPAC name of 1-(4-cyclopentyloxyphenyl)-3-[(1S)-1-(3,4-diethoxyphenyl)ethyl]thiourea (CID 100743634) is 1-(4-cyclopentyloxyphenyl)-3-[(1S)-1-(3,4-diethoxyphenyl)ethyl]thiourea.
What is the SMILES notation for 1-(4-cyclopentyloxyphenyl)-3-[(1S)-1-(3,4-diethoxyphenyl)ethyl]thiourea?
The canonical SMILES for 1-(4-cyclopentyloxyphenyl)-3-[(1S)-1-(3,4-diethoxyphenyl)ethyl]thiourea is CCOc1ccc([C@H](C)NC(=S)Nc2ccc(OC3CCCC3)cc2)cc1OCC.
What is the InChIKey of 1-(4-cyclopentyloxyphenyl)-3-[(1S)-1-(3,4-diethoxyphenyl)ethyl]thiourea?
The InChIKey is UWZJLXZHJMXSGX-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H32N2O3S/c1-4-27-22-15-10-18(16-23(22)28-5-2)17(3)25-24(30)26-19-11-13-21(14-12-19)29-20-8-6-7-9-20/h10-17,20H,4-9H2,1-3H3,(H2,25,26,30)/t17-/m0/s1.
What are the key properties of 1-(4-cyclopentyloxyphenyl)-3-[(1S)-1-(3,4-diethoxyphenyl)ethyl]thiourea?
1-(4-cyclopentyloxyphenyl)-3-[(1S)-1-(3,4-diethoxyphenyl)ethyl]thiourea has a molecular weight of 428.60 g/mol, XLogP of 5.85, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclopentyloxyphenyl)-3-[(1S)-1-(3,4-diethoxyphenyl)ethyl]thiourea is sourced from PubChem (CID 100743634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).