12,12-dimethyl-4-(2-methylpropyl)-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

C15H20N2O2S2 — CID 711330

IUPAC12,12-dimethyl-4-(2-methylpropyl)-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCC(C)Cn1c(=S)[nH]c2sc3c(c2c1=O)CC(C)(C)OC3
InChIInChI=1S/C15H20N2O2S2/c1-8(2)6-17-13(18)11-9-5-15(3,4)19-7-10(9)21-12(11)16-14(17)20/h8H,5-7H2,1-4H3,(H,16,20)
InChIKeyZKFALRSWUBURMG-UHFFFAOYSA-N
MW324.47 g/mol
LogP3.63
Rot. Bonds2

About 12,12-dimethyl-4-(2-methylpropyl)-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

12,12-dimethyl-4-(2-methylpropyl)-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (PubChem CID 711330) has the molecular formula C15H20N2O2S2 and a molecular weight of 324.47 g/mol. Its IUPAC name is 12,12-dimethyl-4-(2-methylpropyl)-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.

Molecular Properties

Compound Name12,12-dimethyl-4-(2-methylpropyl)-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
PubChem CID711330
Molecular FormulaC15H20N2O2S2
Molecular Weight324.47 g/mol
Exact Mass324.10
IUPAC Name12,12-dimethyl-4-(2-methylpropyl)-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCC(C)Cn1c(=S)[nH]c2sc3c(c2c1=O)CC(C)(C)OC3
InChIInChI=1S/C15H20N2O2S2/c1-8(2)6-17-13(18)11-9-5-15(3,4)19-7-10(9)21-12(11)16-14(17)20/h8H,5-7H2,1-4H3,(H,16,20)
InChIKeyZKFALRSWUBURMG-UHFFFAOYSA-N
XLogP3.63
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 12,12-dimethyl-4-(2-methylpropyl)-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one with MolForge

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Related Compounds

2-(dimethylamino)-3,6,6-trimethyl-5,6-dihydro-3H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4(8H)-one
CID 657986
6,6-dimethyl-2-thioxo-1,2,3,5,6,8-hexahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one
CID 758945
3-benzyl-6-isopropyl-2-thioxo-1,2,3,5,6,8-hexahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one
CID 2948745
ethyl 5,5-dimethyl-2-{[3-(morpholin-4-yl)propanoyl]amino}-4,7-dihydro-5H-thieno[2,3-c]pyran-3-carboxylate
CID 657954
ethyl 6-acetyl-2-(morpholine-4-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 10317711
2-ethyl-3a,7,7-trimethyl-2,3,3a,4,6,9-hexahydro-7H-pyrano[4',3':4,5]thieno[3,2-e]pyrrolo[1,2-a]pyrimidine-1,5-dione
CID 661588
3-benzyl-6,6-dimethyl-2-sulfanyl-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one
CID 1046983
Ethyl 5,5-dimethyl-2-[(4-morpholin-4-yl-4-oxobutanoyl)amino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate
CID 1092646
diethyl 2-[(piperidinocarbothioyl)amino]-4,7-dihydrothieno[2,3-c]pyridine-3,6(5H)-dicarboxylate
CID 2816658
3-benzyl-6-ethyl-6-methyl-2-thioxo-1,2,3,5,6,8-hexahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one
CID 2870135
5,5-Dimethyl-2-[(2-oxo-2-pyrrolidin-1-ylacetyl)amino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxamide
CID 8034751
2-mercapto-7,7-dimethyl-6,7-dihydro-3H-pyrano[3',4':4,5]thieno[3,2-d]pyrimidin-4(9H)-one
CID 3338392

Frequently Asked Questions

What is the IUPAC name of 12,12-dimethyl-4-(2-methylpropyl)-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The IUPAC name of 12,12-dimethyl-4-(2-methylpropyl)-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (CID 711330) is 12,12-dimethyl-4-(2-methylpropyl)-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.
What is the SMILES notation for 12,12-dimethyl-4-(2-methylpropyl)-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The canonical SMILES for 12,12-dimethyl-4-(2-methylpropyl)-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is CC(C)Cn1c(=S)[nH]c2sc3c(c2c1=O)CC(C)(C)OC3.
What is the InChIKey of 12,12-dimethyl-4-(2-methylpropyl)-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The InChIKey is ZKFALRSWUBURMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2S2/c1-8(2)6-17-13(18)11-9-5-15(3,4)19-7-10(9)21-12(11)16-14(17)20/h8H,5-7H2,1-4H3,(H,16,20).
What are the key properties of 12,12-dimethyl-4-(2-methylpropyl)-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
12,12-dimethyl-4-(2-methylpropyl)-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one has a molecular weight of 324.47 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12-dimethyl-4-(2-methylpropyl)-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is sourced from PubChem (CID 711330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).