1-(1,3-benzodioxol-5-ylmethyl)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-(4-ethoxyphenyl)thiourea

C24H28N2O3S — CID 40621611

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-(4-ethoxyphenyl)thiourea
SMILESCCOc1ccc(NC(=S)N(Cc2ccc3c(c2)OCO3)C[C@H]2CC=CCC2)cc1
InChIInChI=1S/C24H28N2O3S/c1-2-27-21-11-9-20(10-12-21)25-24(30)26(15-18-6-4-3-5-7-18)16-19-8-13-22-23(14-19)29-17-28-22/h3-4,8-14,18H,2,5-7,15-17H2,1H3,(H,25,30)/t18-/m0/s1
InChIKeyQWHZJYQWZMHQKJ-SFHVURJKSA-N
MW424.57 g/mol
LogP5.37
Rot. Bonds7

About 1-(1,3-benzodioxol-5-ylmethyl)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-(4-ethoxyphenyl)thiourea

1-(1,3-benzodioxol-5-ylmethyl)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-(4-ethoxyphenyl)thiourea (PubChem CID 40621611) has the molecular formula C24H28N2O3S and a molecular weight of 424.57 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-(4-ethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-(4-ethoxyphenyl)thiourea
PubChem CID40621611
Molecular FormulaC24H28N2O3S
Molecular Weight424.57 g/mol
Exact Mass424.18
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-(4-ethoxyphenyl)thiourea
SMILESCCOc1ccc(NC(=S)N(Cc2ccc3c(c2)OCO3)C[C@H]2CC=CCC2)cc1
InChIInChI=1S/C24H28N2O3S/c1-2-27-21-11-9-20(10-12-21)25-24(30)26(15-18-6-4-3-5-7-18)16-19-8-13-22-23(14-19)29-17-28-22/h3-4,8-14,18H,2,5-7,15-17H2,1H3,(H,25,30)/t18-/m0/s1
InChIKeyQWHZJYQWZMHQKJ-SFHVURJKSA-N
XLogP5.37
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.57
LogP ≤ 55.37
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

1-(cyclohex-3-en-1-ylmethyl)-3-(4-ethoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 3258546
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CID 4983578
1-(1,3-benzodioxol-5-ylmethyl)-1-(cyclohex-3-en-1-ylmethyl)-3-octan-3-ylthiourea
CID 4688006
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
CID 3175840
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyphenyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1137692
3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-ethoxyphenyl)propanamide
CID 113120119
2-(1,3-benzodioxol-5-yl)-N-(4-ethoxyphenyl)acetamide
CID 87044762
1-(cyclohex-3-en-1-ylmethyl)-3-(2,4-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea
CID 4668710
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]urea
CID 1058687
3-(4-ethoxyphenyl)-1-[(3-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 4189835
3-(4-ethoxyphenyl)-1-(3-hydroxypropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
CID 3175666
3-(4-ethoxyphenyl)-1-[2-(3-methylphenyl)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
CID 3176003

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-(4-ethoxyphenyl)thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-(4-ethoxyphenyl)thiourea (CID 40621611) is 1-(1,3-benzodioxol-5-ylmethyl)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-(4-ethoxyphenyl)thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-(4-ethoxyphenyl)thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-(4-ethoxyphenyl)thiourea is CCOc1ccc(NC(=S)N(Cc2ccc3c(c2)OCO3)C[C@H]2CC=CCC2)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-(4-ethoxyphenyl)thiourea?
The InChIKey is QWHZJYQWZMHQKJ-SFHVURJKSA-N. The full InChI is InChI=1S/C24H28N2O3S/c1-2-27-21-11-9-20(10-12-21)25-24(30)26(15-18-6-4-3-5-7-18)16-19-8-13-22-23(14-19)29-17-28-22/h3-4,8-14,18H,2,5-7,15-17H2,1H3,(H,25,30)/t18-/m0/s1.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-(4-ethoxyphenyl)thiourea?
1-(1,3-benzodioxol-5-ylmethyl)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-(4-ethoxyphenyl)thiourea has a molecular weight of 424.57 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-(4-ethoxyphenyl)thiourea is sourced from PubChem (CID 40621611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).