11-(3,3-dimethylbutan-2-yl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one

C15H20N2OS2 — CID 104829055

IUPAC11-(3,3-dimethylbutan-2-yl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
SMILESCC(n1c(=S)[nH]c2sc3c(c2c1=O)CCC3)C(C)(C)C
InChIInChI=1S/C15H20N2OS2/c1-8(15(2,3)4)17-13(18)11-9-6-5-7-10(9)20-12(11)16-14(17)19/h8H,5-7H2,1-4H3,(H,16,19)
InChIKeyFWHMOUWIZRFTFH-UHFFFAOYSA-N
MW308.47 g/mol
LogP4.22
Rot. Bonds1

About 11-(3,3-dimethylbutan-2-yl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one

11-(3,3-dimethylbutan-2-yl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one (PubChem CID 104829055) has the molecular formula C15H20N2OS2 and a molecular weight of 308.47 g/mol. Its IUPAC name is 11-(3,3-dimethylbutan-2-yl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one.

Molecular Properties

Compound Name11-(3,3-dimethylbutan-2-yl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
PubChem CID104829055
Molecular FormulaC15H20N2OS2
Molecular Weight308.47 g/mol
Exact Mass308.10
IUPAC Name11-(3,3-dimethylbutan-2-yl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
SMILESCC(n1c(=S)[nH]c2sc3c(c2c1=O)CCC3)C(C)(C)C
InChIInChI=1S/C15H20N2OS2/c1-8(15(2,3)4)17-13(18)11-9-6-5-7-10(9)20-12(11)16-14(17)19/h8H,5-7H2,1-4H3,(H,16,19)
InChIKeyFWHMOUWIZRFTFH-UHFFFAOYSA-N
XLogP4.22
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 11-(3,3-dimethylbutan-2-yl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one with MolForge

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Related Compounds

11-(dicyclopropylmethyl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
CID 61482852
3-(1-methoxypropan-2-yl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 43396146
3-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 736192
3-hexan-3-yl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 63546090
(2S,3S)-3-methyl-2-(4-oxo-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-3-yl)pentanoic acid
CID 10784213
11-(3-ethylpentan-3-yl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
CID 65039098
3-(2,2-dimethylpropanoyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 17333965
11-(2-methylcyclopentyl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
CID 63281932
(2S)-2-(4-oxo-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-3-yl)pentanedioic acid
CID 10523054
11-(2-methoxyethyl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
CID 3792546
11-(4-butan-2-ylphenyl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
CID 3306522
11-phenyl-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
CID 743434

Frequently Asked Questions

What is the IUPAC name of 11-(3,3-dimethylbutan-2-yl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one?
The IUPAC name of 11-(3,3-dimethylbutan-2-yl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one (CID 104829055) is 11-(3,3-dimethylbutan-2-yl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one.
What is the SMILES notation for 11-(3,3-dimethylbutan-2-yl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one?
The canonical SMILES for 11-(3,3-dimethylbutan-2-yl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one is CC(n1c(=S)[nH]c2sc3c(c2c1=O)CCC3)C(C)(C)C.
What is the InChIKey of 11-(3,3-dimethylbutan-2-yl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one?
The InChIKey is FWHMOUWIZRFTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2OS2/c1-8(15(2,3)4)17-13(18)11-9-6-5-7-10(9)20-12(11)16-14(17)19/h8H,5-7H2,1-4H3,(H,16,19).
What are the key properties of 11-(3,3-dimethylbutan-2-yl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one?
11-(3,3-dimethylbutan-2-yl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one has a molecular weight of 308.47 g/mol, XLogP of 4.22, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3,3-dimethylbutan-2-yl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one is sourced from PubChem (CID 104829055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).