1-cyclopentyl-1-[(2,4-dimethoxyphenyl)methyl]-3-octylthiourea

C23H38N2O2S — CID 3256381

IUPAC1-cyclopentyl-1-[(2,4-dimethoxyphenyl)methyl]-3-octylthiourea
SMILESCCCCCCCCNC(=S)N(Cc1ccc(OC)cc1OC)C1CCCC1
InChIInChI=1S/C23H38N2O2S/c1-4-5-6-7-8-11-16-24-23(28)25(20-12-9-10-13-20)18-19-14-15-21(26-2)17-22(19)27-3/h14-15,17,20H,4-13,16,18H2,1-3H3,(H,24,28)
InChIKeyFJDRWOPZCBZTSB-UHFFFAOYSA-N
MW406.64 g/mol
LogP5.68
Rot. Bonds12

About 1-cyclopentyl-1-[(2,4-dimethoxyphenyl)methyl]-3-octylthiourea

1-cyclopentyl-1-[(2,4-dimethoxyphenyl)methyl]-3-octylthiourea (PubChem CID 3256381) has the molecular formula C23H38N2O2S and a molecular weight of 406.64 g/mol. Its IUPAC name is 1-cyclopentyl-1-[(2,4-dimethoxyphenyl)methyl]-3-octylthiourea.

Molecular Properties

Compound Name1-cyclopentyl-1-[(2,4-dimethoxyphenyl)methyl]-3-octylthiourea
PubChem CID3256381
Molecular FormulaC23H38N2O2S
Molecular Weight406.64 g/mol
Exact Mass406.27
IUPAC Name1-cyclopentyl-1-[(2,4-dimethoxyphenyl)methyl]-3-octylthiourea
SMILESCCCCCCCCNC(=S)N(Cc1ccc(OC)cc1OC)C1CCCC1
InChIInChI=1S/C23H38N2O2S/c1-4-5-6-7-8-11-16-24-23(28)25(20-12-9-10-13-20)18-19-14-15-21(26-2)17-22(19)27-3/h14-15,17,20H,4-13,16,18H2,1-3H3,(H,24,28)
InChIKeyFJDRWOPZCBZTSB-UHFFFAOYSA-N
XLogP5.68
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.64
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopentyl-1-[(2,4-dimethoxyphenyl)methyl]-3-pentylthiourea
CID 5180319
1-[(2,4-dimethoxyphenyl)methyl]-1-methyl-3-propylthiourea
CID 7944898
3-cyclohexyl-1-cyclopentyl-1-[(2,4-dimethoxyphenyl)methyl]urea
CID 4276870
1-cyclopentyl-1-[(2,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)urea
CID 74231555
1-(2,4-dimethoxyphenyl)-3-undecylthiourea
CID 19651293
1-(2,4-dimethoxyphenyl)-3-octylthiourea
CID 4299563
1-[(2,4-dimethoxyphenyl)methyl]-1-methyl-3-(3-methylsulfanylpropyl)thiourea
CID 7944903
N-[(2,4-dimethoxyphenyl)methyl]heptan-1-amine
CID 4719115
N-[(2,4-dimethoxyphenyl)methyl]hexan-1-amine
CID 4722370
2-[(2,4-dimethoxyphenyl)methyl]-1-hexylguanidine
CID 111044198
1-[(2,4-dimethoxyphenyl)methyl]-1-methyl-3-[(1S,2R)-2-methylcyclohexyl]thiourea
CID 8786326
3-(3-cyclopentyloxypropyl)-1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111296083

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-1-[(2,4-dimethoxyphenyl)methyl]-3-octylthiourea?
The IUPAC name of 1-cyclopentyl-1-[(2,4-dimethoxyphenyl)methyl]-3-octylthiourea (CID 3256381) is 1-cyclopentyl-1-[(2,4-dimethoxyphenyl)methyl]-3-octylthiourea.
What is the SMILES notation for 1-cyclopentyl-1-[(2,4-dimethoxyphenyl)methyl]-3-octylthiourea?
The canonical SMILES for 1-cyclopentyl-1-[(2,4-dimethoxyphenyl)methyl]-3-octylthiourea is CCCCCCCCNC(=S)N(Cc1ccc(OC)cc1OC)C1CCCC1.
What is the InChIKey of 1-cyclopentyl-1-[(2,4-dimethoxyphenyl)methyl]-3-octylthiourea?
The InChIKey is FJDRWOPZCBZTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N2O2S/c1-4-5-6-7-8-11-16-24-23(28)25(20-12-9-10-13-20)18-19-14-15-21(26-2)17-22(19)27-3/h14-15,17,20H,4-13,16,18H2,1-3H3,(H,24,28).
What are the key properties of 1-cyclopentyl-1-[(2,4-dimethoxyphenyl)methyl]-3-octylthiourea?
1-cyclopentyl-1-[(2,4-dimethoxyphenyl)methyl]-3-octylthiourea has a molecular weight of 406.64 g/mol, XLogP of 5.68, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-1-[(2,4-dimethoxyphenyl)methyl]-3-octylthiourea is sourced from PubChem (CID 3256381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).