1-cyclopentyl-3-[1-(3,4-dimethoxyphenyl)ethyl]thiourea

C16H24N2O2S — CID 2955438

IUPAC1-cyclopentyl-3-[1-(3,4-dimethoxyphenyl)ethyl]thiourea
SMILESCOc1ccc(C(C)NC(=S)NC2CCCC2)cc1OC
InChIInChI=1S/C16H24N2O2S/c1-11(17-16(21)18-13-6-4-5-7-13)12-8-9-14(19-2)15(10-12)20-3/h8-11,13H,4-7H2,1-3H3,(H2,17,18,21)
InChIKeyFPQAEBPDKYQOLB-UHFFFAOYSA-N
MW308.45 g/mol
LogP3.17
Rot. Bonds5

About 1-cyclopentyl-3-[1-(3,4-dimethoxyphenyl)ethyl]thiourea

1-cyclopentyl-3-[1-(3,4-dimethoxyphenyl)ethyl]thiourea (PubChem CID 2955438) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 1-cyclopentyl-3-[1-(3,4-dimethoxyphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-cyclopentyl-3-[1-(3,4-dimethoxyphenyl)ethyl]thiourea
PubChem CID2955438
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name1-cyclopentyl-3-[1-(3,4-dimethoxyphenyl)ethyl]thiourea
SMILESCOc1ccc(C(C)NC(=S)NC2CCCC2)cc1OC
InChIInChI=1S/C16H24N2O2S/c1-11(17-16(21)18-13-6-4-5-7-13)12-8-9-14(19-2)15(10-12)20-3/h8-11,13H,4-7H2,1-3H3,(H2,17,18,21)
InChIKeyFPQAEBPDKYQOLB-UHFFFAOYSA-N
XLogP3.17
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 53.17
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

N-(2-(3,4-Dimethoxyphenyl)ethyl)urea
CID 95288
1,3-Bis[2-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 2731049
N-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)ethanamine
CID 2250212
1,2-Dimethoxy-4-[1-(sulfamoylamino)ethyl]benzene
CID 112686058
N-(1,3-benzodioxol-5-ylmethyl)-N'-cyclopropylthiourea
CID 972911
1-(4-Chlorobenzyl)-3-(3,4-dimethoxybenzyl)thiourea
CID 1297363
(E)-N-(benzylcarbamothioyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1380290
6,7-dimethoxy-N-methyl-3,4-dihydroisoquinoline-2(1H)-carbothioamide
CID 4891990
1-Cyclohexyl-3-(4-methoxybenzyl)thiourea
CID 19649515
1-(4-Fluorobenzyl)-3-[1-(4-methoxyphenyl)ethyl]thiourea
CID 19675860
1-[2-(3,4-Dimethoxyphenyl)ethyl]-3-(2-methylphenyl)thiourea
CID 728866
1-[2-(3,4-Dimethoxyphenyl)ethyl]-3-methylthiourea
CID 867843

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-[1-(3,4-dimethoxyphenyl)ethyl]thiourea?
The IUPAC name of 1-cyclopentyl-3-[1-(3,4-dimethoxyphenyl)ethyl]thiourea (CID 2955438) is 1-cyclopentyl-3-[1-(3,4-dimethoxyphenyl)ethyl]thiourea.
What is the SMILES notation for 1-cyclopentyl-3-[1-(3,4-dimethoxyphenyl)ethyl]thiourea?
The canonical SMILES for 1-cyclopentyl-3-[1-(3,4-dimethoxyphenyl)ethyl]thiourea is COc1ccc(C(C)NC(=S)NC2CCCC2)cc1OC.
What is the InChIKey of 1-cyclopentyl-3-[1-(3,4-dimethoxyphenyl)ethyl]thiourea?
The InChIKey is FPQAEBPDKYQOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-11(17-16(21)18-13-6-4-5-7-13)12-8-9-14(19-2)15(10-12)20-3/h8-11,13H,4-7H2,1-3H3,(H2,17,18,21).
What are the key properties of 1-cyclopentyl-3-[1-(3,4-dimethoxyphenyl)ethyl]thiourea?
1-cyclopentyl-3-[1-(3,4-dimethoxyphenyl)ethyl]thiourea has a molecular weight of 308.45 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-[1-(3,4-dimethoxyphenyl)ethyl]thiourea is sourced from PubChem (CID 2955438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).