1-(cyclohex-3-en-1-ylmethyl)-3-(2,4-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea

C24H30N2O3S — CID 4668710

IUPAC1-(cyclohex-3-en-1-ylmethyl)-3-(2,4-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CN(CC2CC=CCC2)C(=S)Nc2ccc(OC)cc2OC)cc1
InChIInChI=1S/C24H30N2O3S/c1-27-20-11-9-19(10-12-20)17-26(16-18-7-5-4-6-8-18)24(30)25-22-14-13-21(28-2)15-23(22)29-3/h4-5,9-15,18H,6-8,16-17H2,1-3H3,(H,25,30)
InChIKeyGWRQUNRSQTXSKC-UHFFFAOYSA-N
MW426.58 g/mol
LogP5.27
Rot. Bonds8

About 1-(cyclohex-3-en-1-ylmethyl)-3-(2,4-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea

1-(cyclohex-3-en-1-ylmethyl)-3-(2,4-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea (PubChem CID 4668710) has the molecular formula C24H30N2O3S and a molecular weight of 426.58 g/mol. Its IUPAC name is 1-(cyclohex-3-en-1-ylmethyl)-3-(2,4-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-(cyclohex-3-en-1-ylmethyl)-3-(2,4-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea
PubChem CID4668710
Molecular FormulaC24H30N2O3S
Molecular Weight426.58 g/mol
Exact Mass426.20
IUPAC Name1-(cyclohex-3-en-1-ylmethyl)-3-(2,4-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CN(CC2CC=CCC2)C(=S)Nc2ccc(OC)cc2OC)cc1
InChIInChI=1S/C24H30N2O3S/c1-27-20-11-9-19(10-12-20)17-26(16-18-7-5-4-6-8-18)24(30)25-22-14-13-21(28-2)15-23(22)29-3/h4-5,9-15,18H,6-8,16-17H2,1-3H3,(H,25,30)
InChIKeyGWRQUNRSQTXSKC-UHFFFAOYSA-N
XLogP5.27
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.58
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-(2,4-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(4-propan-2-ylphenyl)methyl]thiourea
CID 4282784
1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-(furan-2-ylmethyl)-1-[(4-methoxyphenyl)methyl]thiourea
CID 40617558
3-(2-methoxy-4-methylphenyl)-1-[(4-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 4249851
3-(4-chloro-2-methoxyphenyl)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 40612979
1-benzyl-3-(2,4-dimethoxyphenyl)-1-(2-methylpropyl)thiourea
CID 4110555
1-[(4-tert-butylphenyl)methyl]-3-(2-methoxy-4-methylphenyl)-1-[(4-methoxyphenyl)methyl]thiourea
CID 4681952
1-(1,3-benzodioxol-5-ylmethyl)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-(4-ethoxyphenyl)thiourea
CID 40621611
(1R)-N-(2,4-dimethoxyphenyl)cyclohex-3-ene-1-carboxamide
CID 51469355
1-(cyclohex-3-en-1-ylmethyl)-3-(4-ethoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 3258546
[2-(2,4-dimethoxyanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932095
3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea
CID 5201041
1-(cyclohex-3-en-1-ylmethyl)-3-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)thiourea
CID 4983578

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohex-3-en-1-ylmethyl)-3-(2,4-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea?
The IUPAC name of 1-(cyclohex-3-en-1-ylmethyl)-3-(2,4-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea (CID 4668710) is 1-(cyclohex-3-en-1-ylmethyl)-3-(2,4-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-(cyclohex-3-en-1-ylmethyl)-3-(2,4-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-(cyclohex-3-en-1-ylmethyl)-3-(2,4-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea is COc1ccc(CN(CC2CC=CCC2)C(=S)Nc2ccc(OC)cc2OC)cc1.
What is the InChIKey of 1-(cyclohex-3-en-1-ylmethyl)-3-(2,4-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea?
The InChIKey is GWRQUNRSQTXSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O3S/c1-27-20-11-9-19(10-12-20)17-26(16-18-7-5-4-6-8-18)24(30)25-22-14-13-21(28-2)15-23(22)29-3/h4-5,9-15,18H,6-8,16-17H2,1-3H3,(H,25,30).
What are the key properties of 1-(cyclohex-3-en-1-ylmethyl)-3-(2,4-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea?
1-(cyclohex-3-en-1-ylmethyl)-3-(2,4-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea has a molecular weight of 426.58 g/mol, XLogP of 5.27, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohex-3-en-1-ylmethyl)-3-(2,4-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea is sourced from PubChem (CID 4668710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).