1-cyclohexyl-3-[(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-2-yl)sulfonyl]thiourea

C26H30N2O5S2 — CID 141381053

IUPAC1-cyclohexyl-3-[(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-2-yl)sulfonyl]thiourea
SMILESCc1c(S(=O)(=O)NC(=S)NC2CCCCC2)oc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C
InChIInChI=1S/C26H30N2O5S2/c1-14-19-21(29)22(30)20-16-10-7-13-26(2,3)18(16)12-11-17(20)23(19)33-24(14)35(31,32)28-25(34)27-15-8-5-4-6-9-15/h11-12,15H,4-10,13H2,1-3H3,(H2,27,28,34)
InChIKeyZBMQCUMKNJUVEY-UHFFFAOYSA-N
MW514.67 g/mol
LogP4.73
Rot. Bonds3

About 1-cyclohexyl-3-[(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-2-yl)sulfonyl]thiourea

1-cyclohexyl-3-[(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-2-yl)sulfonyl]thiourea (PubChem CID 141381053) has the molecular formula C26H30N2O5S2 and a molecular weight of 514.67 g/mol. Its IUPAC name is 1-cyclohexyl-3-[(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-2-yl)sulfonyl]thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-[(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-2-yl)sulfonyl]thiourea
PubChem CID141381053
Molecular FormulaC26H30N2O5S2
Molecular Weight514.67 g/mol
Exact Mass514.16
IUPAC Name1-cyclohexyl-3-[(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-2-yl)sulfonyl]thiourea
SMILESCc1c(S(=O)(=O)NC(=S)NC2CCCCC2)oc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C
InChIInChI=1S/C26H30N2O5S2/c1-14-19-21(29)22(30)20-16-10-7-13-26(2,3)18(16)12-11-17(20)23(19)33-24(14)35(31,32)28-25(34)27-15-8-5-4-6-9-15/h11-12,15H,4-10,13H2,1-3H3,(H2,27,28,34)
InChIKeyZBMQCUMKNJUVEY-UHFFFAOYSA-N
XLogP4.73
TPSA105.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.67
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-cyclohexyl-3-[(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-2-yl)sulfonyl]thiourea with MolForge

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Related Compounds

4,4,8-trimethyl-2,3-dihydro-1H-naphtho[2,1-f][1]benzofuran-7,11-dione
CID 626354
1-amino-2-[(2R)-1-hydroxypropan-2-yl]-8,8-dimethyl-6,7-dihydro-5H-phenanthrene-3,4-dione
CID 71481601
2-(hydroxymethyl)-1,6,6-trimethyl-7,8,9,11a-tetrahydro-3aH-naphtho[1,2-g][1]benzofuran-10,11-dione
CID 71481762
1-cyclohexyl-3-(3,3-dimethyl-2-oxoazetidin-1-yl)thiourea
CID 15593384
1-cyclohexyl-3-[4-[(2-methylphenyl)sulfamoyl]phenyl]thiourea
CID 19678760
1-cyclohexyl-3-[[2-(4-methylphenyl)sulfonylacetyl]amino]thiourea
CID 4287638
N-(cyclohexylcarbamothioyl)-4-methylbenzamide
CID 923682
1-cyclopentyl-3-(1-methylcyclopentyl)thiourea
CID 116508968
(4E)-4-(benzenesulfonylhydrazinylidene)-N-cyclopentyl-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159413
1-cyclooctyl-3-(4-methyl-2-oxochromen-7-yl)thiourea
CID 19650553
N-cyclopentyl-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide
CID 2142312
1-cyclododecyl-3-(2-methylphenyl)thiourea
CID 19652468

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-2-yl)sulfonyl]thiourea?
The IUPAC name of 1-cyclohexyl-3-[(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-2-yl)sulfonyl]thiourea (CID 141381053) is 1-cyclohexyl-3-[(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-2-yl)sulfonyl]thiourea.
What is the SMILES notation for 1-cyclohexyl-3-[(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-2-yl)sulfonyl]thiourea?
The canonical SMILES for 1-cyclohexyl-3-[(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-2-yl)sulfonyl]thiourea is Cc1c(S(=O)(=O)NC(=S)NC2CCCCC2)oc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C.
What is the InChIKey of 1-cyclohexyl-3-[(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-2-yl)sulfonyl]thiourea?
The InChIKey is ZBMQCUMKNJUVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O5S2/c1-14-19-21(29)22(30)20-16-10-7-13-26(2,3)18(16)12-11-17(20)23(19)33-24(14)35(31,32)28-25(34)27-15-8-5-4-6-9-15/h11-12,15H,4-10,13H2,1-3H3,(H2,27,28,34).
What are the key properties of 1-cyclohexyl-3-[(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-2-yl)sulfonyl]thiourea?
1-cyclohexyl-3-[(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-2-yl)sulfonyl]thiourea has a molecular weight of 514.67 g/mol, XLogP of 4.73, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-2-yl)sulfonyl]thiourea is sourced from PubChem (CID 141381053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).