1-(4-cyclopentyloxyphenyl)-3-[1-(4-methoxyphenyl)-3-methylbutyl]thiourea

C24H32N2O2S — CID 133215676

IUPAC1-(4-cyclopentyloxyphenyl)-3-[1-(4-methoxyphenyl)-3-methylbutyl]thiourea
SMILESCOc1ccc(C(CC(C)C)NC(=S)Nc2ccc(OC3CCCC3)cc2)cc1
InChIInChI=1S/C24H32N2O2S/c1-17(2)16-23(18-8-12-20(27-3)13-9-18)26-24(29)25-19-10-14-22(15-11-19)28-21-6-4-5-7-21/h8-15,17,21,23H,4-7,16H2,1-3H3,(H2,25,26,29)
InChIKeyBUUTZXUALNFCLJ-UHFFFAOYSA-N
MW412.60 g/mol
LogP6.09
Rot. Bonds8

About 1-(4-cyclopentyloxyphenyl)-3-[1-(4-methoxyphenyl)-3-methylbutyl]thiourea

1-(4-cyclopentyloxyphenyl)-3-[1-(4-methoxyphenyl)-3-methylbutyl]thiourea (PubChem CID 133215676) has the molecular formula C24H32N2O2S and a molecular weight of 412.60 g/mol. Its IUPAC name is 1-(4-cyclopentyloxyphenyl)-3-[1-(4-methoxyphenyl)-3-methylbutyl]thiourea.

Molecular Properties

Compound Name1-(4-cyclopentyloxyphenyl)-3-[1-(4-methoxyphenyl)-3-methylbutyl]thiourea
PubChem CID133215676
Molecular FormulaC24H32N2O2S
Molecular Weight412.60 g/mol
Exact Mass412.22
IUPAC Name1-(4-cyclopentyloxyphenyl)-3-[1-(4-methoxyphenyl)-3-methylbutyl]thiourea
SMILESCOc1ccc(C(CC(C)C)NC(=S)Nc2ccc(OC3CCCC3)cc2)cc1
InChIInChI=1S/C24H32N2O2S/c1-17(2)16-23(18-8-12-20(27-3)13-9-18)26-24(29)25-19-10-14-22(15-11-19)28-21-6-4-5-7-21/h8-15,17,21,23H,4-7,16H2,1-3H3,(H2,25,26,29)
InChIKeyBUUTZXUALNFCLJ-UHFFFAOYSA-N
XLogP6.09
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.60
LogP ≤ 56.09
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-(4-cyclopentyloxyphenyl)-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea
CID 100643883
1-(4-chlorophenyl)-3-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]thiourea
CID 100655735
1-(4-ethoxyphenyl)-3-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]thiourea
CID 100655920
1-(4-ethylphenyl)-3-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]thiourea
CID 100656058
1-(4-cyclopentyloxyphenyl)-3-[(1R)-1-(4-methylphenyl)propyl]thiourea
CID 100651290
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-(4-bromo-3-methylphenyl)-3-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]thiourea
CID 100656269
1-(4-cyclopentyloxyphenyl)-3-[(1S)-1-(3,4-diethoxyphenyl)ethyl]thiourea
CID 100743634
1-[1-(4-methoxyphenyl)-3-methylbutyl]-3-(3-methylphenyl)thiourea
CID 133215619
1-(4-cyclopentyloxyphenyl)-3-[(1S)-1-(2,5-dimethylphenyl)ethyl]thiourea
CID 100670837
1-(3-ethoxyphenyl)-3-[1-(4-methoxyphenyl)-3-methylbutyl]thiourea
CID 133215662

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclopentyloxyphenyl)-3-[1-(4-methoxyphenyl)-3-methylbutyl]thiourea?
The IUPAC name of 1-(4-cyclopentyloxyphenyl)-3-[1-(4-methoxyphenyl)-3-methylbutyl]thiourea (CID 133215676) is 1-(4-cyclopentyloxyphenyl)-3-[1-(4-methoxyphenyl)-3-methylbutyl]thiourea.
What is the SMILES notation for 1-(4-cyclopentyloxyphenyl)-3-[1-(4-methoxyphenyl)-3-methylbutyl]thiourea?
The canonical SMILES for 1-(4-cyclopentyloxyphenyl)-3-[1-(4-methoxyphenyl)-3-methylbutyl]thiourea is COc1ccc(C(CC(C)C)NC(=S)Nc2ccc(OC3CCCC3)cc2)cc1.
What is the InChIKey of 1-(4-cyclopentyloxyphenyl)-3-[1-(4-methoxyphenyl)-3-methylbutyl]thiourea?
The InChIKey is BUUTZXUALNFCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O2S/c1-17(2)16-23(18-8-12-20(27-3)13-9-18)26-24(29)25-19-10-14-22(15-11-19)28-21-6-4-5-7-21/h8-15,17,21,23H,4-7,16H2,1-3H3,(H2,25,26,29).
What are the key properties of 1-(4-cyclopentyloxyphenyl)-3-[1-(4-methoxyphenyl)-3-methylbutyl]thiourea?
1-(4-cyclopentyloxyphenyl)-3-[1-(4-methoxyphenyl)-3-methylbutyl]thiourea has a molecular weight of 412.60 g/mol, XLogP of 6.09, 8 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-(4-methoxyphenyl)-3-methylbutyl]thiourea is sourced from PubChem (CID 133215676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).