1-(4-cyclopentyloxyphenyl)-3-[2-(dimethylamino)ethyl]thiourea

C16H25N3OS — CID 94003652

IUPAC1-(4-cyclopentyloxyphenyl)-3-[2-(dimethylamino)ethyl]thiourea
SMILESCN(C)CCNC(=S)Nc1ccc(OC2CCCC2)cc1
InChIInChI=1S/C16H25N3OS/c1-19(2)12-11-17-16(21)18-13-7-9-15(10-8-13)20-14-5-3-4-6-14/h7-10,14H,3-6,11-12H2,1-2H3,(H2,17,18,21)
InChIKeyIEJJNDCMWVIZHS-UHFFFAOYSA-N
MW307.46 g/mol
LogP2.86
Rot. Bonds6

About 1-(4-cyclopentyloxyphenyl)-3-[2-(dimethylamino)ethyl]thiourea

1-(4-cyclopentyloxyphenyl)-3-[2-(dimethylamino)ethyl]thiourea (PubChem CID 94003652) has the molecular formula C16H25N3OS and a molecular weight of 307.46 g/mol. Its IUPAC name is 1-(4-cyclopentyloxyphenyl)-3-[2-(dimethylamino)ethyl]thiourea.

Molecular Properties

Compound Name1-(4-cyclopentyloxyphenyl)-3-[2-(dimethylamino)ethyl]thiourea
PubChem CID94003652
Molecular FormulaC16H25N3OS
Molecular Weight307.46 g/mol
Exact Mass307.17
IUPAC Name1-(4-cyclopentyloxyphenyl)-3-[2-(dimethylamino)ethyl]thiourea
SMILESCN(C)CCNC(=S)Nc1ccc(OC2CCCC2)cc1
InChIInChI=1S/C16H25N3OS/c1-19(2)12-11-17-16(21)18-13-7-9-15(10-8-13)20-14-5-3-4-6-14/h7-10,14H,3-6,11-12H2,1-2H3,(H2,17,18,21)
InChIKeyIEJJNDCMWVIZHS-UHFFFAOYSA-N
XLogP2.86
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 52.86
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-(3-propan-2-yloxypropyl)thiourea
CID 100608002
1-(4-cyclopentyloxyphenyl)-3-(4-methylphenyl)thiourea
CID 100639528
1-(4-cyclopentyloxyphenyl)-3-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]thiourea
CID 100737565
1-(4-cyclopentyloxyphenyl)-3-[(4-propan-2-yloxyphenyl)methyl]thiourea
CID 100636414
1-(4-cyclopentyloxyphenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 133179125
1-(4-cyclopentyloxyphenyl)-3-[(3-methoxyphenyl)methyl]thiourea
CID 100763171
1-(4-cyclopentyloxyphenyl)-3-[(2-fluorophenyl)methyl]thiourea
CID 100763441
1-(4-cyclopentyloxyphenyl)-3-(1-ethylcyclopentyl)thiourea
CID 100771378
1-[2-(dimethylamino)ethyl]-3-(4-propan-2-ylphenyl)thiourea
CID 8624818
1-(4-cyclopentyloxyphenyl)-3-[1-(4-methoxyphenyl)-3-methylbutyl]thiourea
CID 133215676
2-chloro-N-(4-cyclopentyloxyphenyl)acetamide
CID 39356793
1-(4-cyclopentyloxyphenyl)-3-[1-(3,4-dimethylphenoxy)propan-2-yl]thiourea
CID 133230991

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclopentyloxyphenyl)-3-[2-(dimethylamino)ethyl]thiourea?
The IUPAC name of 1-(4-cyclopentyloxyphenyl)-3-[2-(dimethylamino)ethyl]thiourea (CID 94003652) is 1-(4-cyclopentyloxyphenyl)-3-[2-(dimethylamino)ethyl]thiourea.
What is the SMILES notation for 1-(4-cyclopentyloxyphenyl)-3-[2-(dimethylamino)ethyl]thiourea?
The canonical SMILES for 1-(4-cyclopentyloxyphenyl)-3-[2-(dimethylamino)ethyl]thiourea is CN(C)CCNC(=S)Nc1ccc(OC2CCCC2)cc1.
What is the InChIKey of 1-(4-cyclopentyloxyphenyl)-3-[2-(dimethylamino)ethyl]thiourea?
The InChIKey is IEJJNDCMWVIZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3OS/c1-19(2)12-11-17-16(21)18-13-7-9-15(10-8-13)20-14-5-3-4-6-14/h7-10,14H,3-6,11-12H2,1-2H3,(H2,17,18,21).
What are the key properties of 1-(4-cyclopentyloxyphenyl)-3-[2-(dimethylamino)ethyl]thiourea?
1-(4-cyclopentyloxyphenyl)-3-[2-(dimethylamino)ethyl]thiourea has a molecular weight of 307.46 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclopentyloxyphenyl)-3-[2-(dimethylamino)ethyl]thiourea is sourced from PubChem (CID 94003652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).