1,3-dicyclopentyl-1-[(2,3,4-trimethoxyphenyl)methyl]thiourea

C21H32N2O3S — CID 3396984

IUPAC1,3-dicyclopentyl-1-[(2,3,4-trimethoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CN(C(=S)NC2CCCC2)C2CCCC2)c(OC)c1OC
InChIInChI=1S/C21H32N2O3S/c1-24-18-13-12-15(19(25-2)20(18)26-3)14-23(17-10-6-7-11-17)21(27)22-16-8-4-5-9-16/h12-13,16-17H,4-11,14H2,1-3H3,(H,22,27)
InChIKeyAEJASBHYFSICSB-UHFFFAOYSA-N
MW392.57 g/mol
LogP4.27
Rot. Bonds7

About 1,3-dicyclopentyl-1-[(2,3,4-trimethoxyphenyl)methyl]thiourea

1,3-dicyclopentyl-1-[(2,3,4-trimethoxyphenyl)methyl]thiourea (PubChem CID 3396984) has the molecular formula C21H32N2O3S and a molecular weight of 392.57 g/mol. Its IUPAC name is 1,3-dicyclopentyl-1-[(2,3,4-trimethoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1,3-dicyclopentyl-1-[(2,3,4-trimethoxyphenyl)methyl]thiourea
PubChem CID3396984
Molecular FormulaC21H32N2O3S
Molecular Weight392.57 g/mol
Exact Mass392.21
IUPAC Name1,3-dicyclopentyl-1-[(2,3,4-trimethoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CN(C(=S)NC2CCCC2)C2CCCC2)c(OC)c1OC
InChIInChI=1S/C21H32N2O3S/c1-24-18-13-12-15(19(25-2)20(18)26-3)14-23(17-10-6-7-11-17)21(27)22-16-8-4-5-9-16/h12-13,16-17H,4-11,14H2,1-3H3,(H,22,27)
InChIKeyAEJASBHYFSICSB-UHFFFAOYSA-N
XLogP4.27
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.57
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopentyl-3-phenyl-1-[(2,3,4-trimethoxyphenyl)methyl]thiourea
CID 17370509
methyl 2-[[cyclopentyl-[(2,3,4-trimethoxyphenyl)methyl]carbamothioyl]amino]benzoate
CID 3540445
1-benzyl-3-cyclooctyl-1-[(2,3-dimethoxyphenyl)methyl]thiourea
CID 17065510
1-cyclopentyl-3-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 110989872
N-cyclopentyl-2-[[cyclopentyl-[(3,4,5-trimethoxyphenyl)methyl]carbamothioyl]amino]acetamide
CID 12004841
3-cyclohexyl-1-cyclopentyl-1-[(2,4-dimethoxyphenyl)methyl]urea
CID 4276870
N-(1,3-thiazol-4-ylmethyl)-N-[(2,3,4-trimethoxyphenyl)methyl]cyclopentanamine
CID 91834710
1-cyclohexyl-3-ethyl-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 110957050
N-[(2,3,4-trimethoxyphenyl)methyl]cyclopentanecarboxamide
CID 95945674
1-cyclopentyl-1-[(2,4-dimethoxyphenyl)methyl]-3-pentylthiourea
CID 5180319
[2-(cyclooctylamino)-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 23876696
N-cyclopropyl-2-[(2,3,4-trimethoxyphenyl)methylamino]acetamide
CID 43430495

Frequently Asked Questions

What is the IUPAC name of 1,3-dicyclopentyl-1-[(2,3,4-trimethoxyphenyl)methyl]thiourea?
The IUPAC name of 1,3-dicyclopentyl-1-[(2,3,4-trimethoxyphenyl)methyl]thiourea (CID 3396984) is 1,3-dicyclopentyl-1-[(2,3,4-trimethoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1,3-dicyclopentyl-1-[(2,3,4-trimethoxyphenyl)methyl]thiourea?
The canonical SMILES for 1,3-dicyclopentyl-1-[(2,3,4-trimethoxyphenyl)methyl]thiourea is COc1ccc(CN(C(=S)NC2CCCC2)C2CCCC2)c(OC)c1OC.
What is the InChIKey of 1,3-dicyclopentyl-1-[(2,3,4-trimethoxyphenyl)methyl]thiourea?
The InChIKey is AEJASBHYFSICSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O3S/c1-24-18-13-12-15(19(25-2)20(18)26-3)14-23(17-10-6-7-11-17)21(27)22-16-8-4-5-9-16/h12-13,16-17H,4-11,14H2,1-3H3,(H,22,27).
What are the key properties of 1,3-dicyclopentyl-1-[(2,3,4-trimethoxyphenyl)methyl]thiourea?
1,3-dicyclopentyl-1-[(2,3,4-trimethoxyphenyl)methyl]thiourea has a molecular weight of 392.57 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dicyclopentyl-1-[(2,3,4-trimethoxyphenyl)methyl]thiourea is sourced from PubChem (CID 3396984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).