1-(1,3-benzodioxol-5-ylmethyl)-1-(cyclohex-3-en-1-ylmethyl)-3-octan-3-ylthiourea

C24H36N2O2S — CID 4688006

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-1-(cyclohex-3-en-1-ylmethyl)-3-octan-3-ylthiourea
SMILESCCCCCC(CC)NC(=S)N(Cc1ccc2c(c1)OCO2)CC1CC=CCC1
InChIInChI=1S/C24H36N2O2S/c1-3-5-7-12-21(4-2)25-24(29)26(16-19-10-8-6-9-11-19)17-20-13-14-22-23(15-20)28-18-27-22/h6,8,13-15,19,21H,3-5,7,9-12,16-18H2,1-2H3,(H,25,29)
InChIKeyCXBCIHMKXHBJNM-UHFFFAOYSA-N
MW416.63 g/mol
LogP5.81
Rot. Bonds10

About 1-(1,3-benzodioxol-5-ylmethyl)-1-(cyclohex-3-en-1-ylmethyl)-3-octan-3-ylthiourea

1-(1,3-benzodioxol-5-ylmethyl)-1-(cyclohex-3-en-1-ylmethyl)-3-octan-3-ylthiourea (PubChem CID 4688006) has the molecular formula C24H36N2O2S and a molecular weight of 416.63 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-1-(cyclohex-3-en-1-ylmethyl)-3-octan-3-ylthiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-1-(cyclohex-3-en-1-ylmethyl)-3-octan-3-ylthiourea
PubChem CID4688006
Molecular FormulaC24H36N2O2S
Molecular Weight416.63 g/mol
Exact Mass416.25
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-1-(cyclohex-3-en-1-ylmethyl)-3-octan-3-ylthiourea
SMILESCCCCCC(CC)NC(=S)N(Cc1ccc2c(c1)OCO2)CC1CC=CCC1
InChIInChI=1S/C24H36N2O2S/c1-3-5-7-12-21(4-2)25-24(29)26(16-19-10-8-6-9-11-19)17-20-13-14-22-23(15-20)28-18-27-22/h6,8,13-15,19,21H,3-5,7,9-12,16-18H2,1-2H3,(H,25,29)
InChIKeyCXBCIHMKXHBJNM-UHFFFAOYSA-N
XLogP5.81
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.63
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-(4-ethoxyphenyl)thiourea
CID 40621611
N-(1,3-benzodioxol-5-ylmethyl)-N-methylcyclohex-3-en-1-amine
CID 53412236
1-(cyclohex-3-en-1-ylmethyl)-3-(2,4-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea
CID 4668710
1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-propyl-1-(pyridin-3-ylmethyl)thiourea
CID 27492585
N-(1,3-benzodioxol-5-ylmethyl)-N-methylcyclohex-3-ene-1-carboxamide
CID 78801154
1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-(furan-2-ylmethyl)-1-[(4-methoxyphenyl)methyl]thiourea
CID 40617558
3-(1,3-benzodioxol-5-yl)-1,1-dipentylthiourea
CID 19653308
1-(1,3-benzodioxol-5-yl)-3-heptan-2-ylthiourea
CID 19650945
2-(1,3-benzodioxol-5-yl)-1-cyclohex-3-en-1-yl-N-methylethanamine
CID 168896110
N-(1,3-benzodioxol-5-ylmethyl)-4-butyl-N-cyclopropylbenzamide
CID 42723771
N-(1,3-benzodioxol-5-ylmethyl)-N-butyloxolane-2-carboxamide
CID 42778185
1-(1,3-benzodioxol-5-ylmethyl)-3-(3-butoxypropyl)thiourea
CID 8624723

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-1-(cyclohex-3-en-1-ylmethyl)-3-octan-3-ylthiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-1-(cyclohex-3-en-1-ylmethyl)-3-octan-3-ylthiourea (CID 4688006) is 1-(1,3-benzodioxol-5-ylmethyl)-1-(cyclohex-3-en-1-ylmethyl)-3-octan-3-ylthiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-1-(cyclohex-3-en-1-ylmethyl)-3-octan-3-ylthiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-1-(cyclohex-3-en-1-ylmethyl)-3-octan-3-ylthiourea is CCCCCC(CC)NC(=S)N(Cc1ccc2c(c1)OCO2)CC1CC=CCC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-1-(cyclohex-3-en-1-ylmethyl)-3-octan-3-ylthiourea?
The InChIKey is CXBCIHMKXHBJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O2S/c1-3-5-7-12-21(4-2)25-24(29)26(16-19-10-8-6-9-11-19)17-20-13-14-22-23(15-20)28-18-27-22/h6,8,13-15,19,21H,3-5,7,9-12,16-18H2,1-2H3,(H,25,29).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-1-(cyclohex-3-en-1-ylmethyl)-3-octan-3-ylthiourea?
1-(1,3-benzodioxol-5-ylmethyl)-1-(cyclohex-3-en-1-ylmethyl)-3-octan-3-ylthiourea has a molecular weight of 416.63 g/mol, XLogP of 5.81, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-1-(cyclohex-3-en-1-ylmethyl)-3-octan-3-ylthiourea is sourced from PubChem (CID 4688006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).