1-(1,3-benzodioxol-5-ylmethyl)-3-cyclohexyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea

C27H31N3O4S — CID 1137496

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-cyclohexyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
SMILESCCOc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=S)NC3CCCCC3)cc2c1
InChIInChI=1S/C27H31N3O4S/c1-2-32-22-9-10-23-19(14-22)13-20(26(31)29-23)16-30(27(35)28-21-6-4-3-5-7-21)15-18-8-11-24-25(12-18)34-17-33-24/h8-14,21H,2-7,15-17H2,1H3,(H,28,35)(H,29,31)
InChIKeyVFXFNSUAHVPGKJ-UHFFFAOYSA-N
MW493.63 g/mol
LogP4.86
Rot. Bonds7

About 1-(1,3-benzodioxol-5-ylmethyl)-3-cyclohexyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea

1-(1,3-benzodioxol-5-ylmethyl)-3-cyclohexyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea (PubChem CID 1137496) has the molecular formula C27H31N3O4S and a molecular weight of 493.63 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-cyclohexyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-cyclohexyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
PubChem CID1137496
Molecular FormulaC27H31N3O4S
Molecular Weight493.63 g/mol
Exact Mass493.20
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-cyclohexyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
SMILESCCOc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=S)NC3CCCCC3)cc2c1
InChIInChI=1S/C27H31N3O4S/c1-2-32-22-9-10-23-19(14-22)13-20(26(31)29-23)16-30(27(35)28-21-6-4-3-5-7-21)15-18-8-11-24-25(12-18)34-17-33-24/h8-14,21H,2-7,15-17H2,1H3,(H,28,35)(H,29,31)
InChIKeyVFXFNSUAHVPGKJ-UHFFFAOYSA-N
XLogP4.86
TPSA75.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(1,3-benzodioxol-5-ylmethyl)-3-cyclohexyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea with MolForge

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Related Compounds

3-cyclohexyl-1-[2-(dimethylamino)ethyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1138319
1-(1,3-benzodioxol-5-ylmethyl)-3-cyclohexyl-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]urea
CID 1375134
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-benzyl-3-cyclohexyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]urea
CID 4193062
N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]benzamide
CID 1459218
1-(1,3-benzodioxol-5-ylmethyl)-3-cyclohexyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea
CID 1138232
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyphenyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1137692
3-cyclohexyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)urea
CID 1138134
3-cyclohexyl-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1169379
1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1133999
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 40594644
3-cyclohexyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)urea
CID 1138164

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-cyclohexyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-cyclohexyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea (CID 1137496) is 1-(1,3-benzodioxol-5-ylmethyl)-3-cyclohexyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-cyclohexyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-cyclohexyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea is CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=S)NC3CCCCC3)cc2c1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-cyclohexyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The InChIKey is VFXFNSUAHVPGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4S/c1-2-32-22-9-10-23-19(14-22)13-20(26(31)29-23)16-30(27(35)28-21-6-4-3-5-7-21)15-18-8-11-24-25(12-18)34-17-33-24/h8-14,21H,2-7,15-17H2,1H3,(H,28,35)(H,29,31).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-cyclohexyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
1-(1,3-benzodioxol-5-ylmethyl)-3-cyclohexyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea has a molecular weight of 493.63 g/mol, XLogP of 4.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-cyclohexyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea is sourced from PubChem (CID 1137496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).