1-(1-ethylcyclopentyl)-3-(3-prop-2-enoxyphenyl)thiourea

C17H24N2OS — CID 100771289

IUPAC1-(1-ethylcyclopentyl)-3-(3-prop-2-enoxyphenyl)thiourea
SMILESC=CCOc1cccc(NC(=S)NC2(CC)CCCC2)c1
InChIInChI=1S/C17H24N2OS/c1-3-12-20-15-9-7-8-14(13-15)18-16(21)19-17(4-2)10-5-6-11-17/h3,7-9,13H,1,4-6,10-12H2,2H3,(H2,18,19,21)
InChIKeyZSJWYIGXDBQJLP-UHFFFAOYSA-N
MW304.46 g/mol
LogP4.26
Rot. Bonds6

About 1-(1-ethylcyclopentyl)-3-(3-prop-2-enoxyphenyl)thiourea

1-(1-ethylcyclopentyl)-3-(3-prop-2-enoxyphenyl)thiourea (PubChem CID 100771289) has the molecular formula C17H24N2OS and a molecular weight of 304.46 g/mol. Its IUPAC name is 1-(1-ethylcyclopentyl)-3-(3-prop-2-enoxyphenyl)thiourea.

Molecular Properties

Compound Name1-(1-ethylcyclopentyl)-3-(3-prop-2-enoxyphenyl)thiourea
PubChem CID100771289
Molecular FormulaC17H24N2OS
Molecular Weight304.46 g/mol
Exact Mass304.16
IUPAC Name1-(1-ethylcyclopentyl)-3-(3-prop-2-enoxyphenyl)thiourea
SMILESC=CCOc1cccc(NC(=S)NC2(CC)CCCC2)c1
InChIInChI=1S/C17H24N2OS/c1-3-12-20-15-9-7-8-14(13-15)18-16(21)19-17(4-2)10-5-6-11-17/h3,7-9,13H,1,4-6,10-12H2,2H3,(H2,18,19,21)
InChIKeyZSJWYIGXDBQJLP-UHFFFAOYSA-N
XLogP4.26
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(2-phenylethyl)cyclopentyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100771317
1-pentan-3-yl-3-(3-prop-2-enoxyphenyl)thiourea
CID 100755285
1-cyclopropyl-3-(3-prop-2-enoxyphenyl)thiourea
CID 47511985
1-amino-N-(3-prop-2-enoxyphenyl)cyclohexane-1-carboxamide
CID 119303127
1-[(3-methylphenyl)methyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100628390
1-(3-ethoxyphenyl)-3-[1-(4-methylphenyl)cyclopentyl]thiourea
CID 100769861
1-(3-prop-2-enoxyphenyl)-3-(pyridin-4-ylmethyl)thiourea
CID 100596497
1-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100686869
3-methyl-N-[(3-prop-2-enoxyphenyl)carbamothioyl]butanamide
CID 17086830
1-[(2R)-1-phenoxypropan-2-yl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100750799
2-cyclopentyl-N-[(3-prop-2-enoxyphenyl)carbamothioyl]acetamide
CID 54786717
1-[2-(cyclohexen-1-yl)ethyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100602132

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethylcyclopentyl)-3-(3-prop-2-enoxyphenyl)thiourea?
The IUPAC name of 1-(1-ethylcyclopentyl)-3-(3-prop-2-enoxyphenyl)thiourea (CID 100771289) is 1-(1-ethylcyclopentyl)-3-(3-prop-2-enoxyphenyl)thiourea.
What is the SMILES notation for 1-(1-ethylcyclopentyl)-3-(3-prop-2-enoxyphenyl)thiourea?
The canonical SMILES for 1-(1-ethylcyclopentyl)-3-(3-prop-2-enoxyphenyl)thiourea is C=CCOc1cccc(NC(=S)NC2(CC)CCCC2)c1.
What is the InChIKey of 1-(1-ethylcyclopentyl)-3-(3-prop-2-enoxyphenyl)thiourea?
The InChIKey is ZSJWYIGXDBQJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2OS/c1-3-12-20-15-9-7-8-14(13-15)18-16(21)19-17(4-2)10-5-6-11-17/h3,7-9,13H,1,4-6,10-12H2,2H3,(H2,18,19,21).
What are the key properties of 1-(1-ethylcyclopentyl)-3-(3-prop-2-enoxyphenyl)thiourea?
1-(1-ethylcyclopentyl)-3-(3-prop-2-enoxyphenyl)thiourea has a molecular weight of 304.46 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethylcyclopentyl)-3-(3-prop-2-enoxyphenyl)thiourea is sourced from PubChem (CID 100771289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).