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

C16H18N2OS2 — CID 61482852

IUPAC11-(dicyclopropylmethyl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
SMILESO=c1c2c3c(sc2[nH]c(=S)n1C(C1CC1)C1CC1)CCC3
InChIInChI=1S/C16H18N2OS2/c19-15-12-10-2-1-3-11(10)21-14(12)17-16(20)18(15)13(8-4-5-8)9-6-7-9/h8-9,13H,1-7H2,(H,17,20)
InChIKeyOLXVAVKJOZOOGV-UHFFFAOYSA-N
MW318.47 g/mol
LogP3.97
Rot. Bonds3

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

11-(dicyclopropylmethyl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one (PubChem CID 61482852) has the molecular formula C16H18N2OS2 and a molecular weight of 318.47 g/mol. Its IUPAC name is 11-(dicyclopropylmethyl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one.

Molecular Properties

Compound Name11-(dicyclopropylmethyl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
PubChem CID61482852
Molecular FormulaC16H18N2OS2
Molecular Weight318.47 g/mol
Exact Mass318.09
IUPAC Name11-(dicyclopropylmethyl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
SMILESO=c1c2c3c(sc2[nH]c(=S)n1C(C1CC1)C1CC1)CCC3
InChIInChI=1S/C16H18N2OS2/c19-15-12-10-2-1-3-11(10)21-14(12)17-16(20)18(15)13(8-4-5-8)9-6-7-9/h8-9,13H,1-7H2,(H,17,20)
InChIKeyOLXVAVKJOZOOGV-UHFFFAOYSA-N
XLogP3.97
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.47
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 11-(dicyclopropylmethyl)-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-(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
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
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
3-(1-methoxypropan-2-yl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 43396146
11-(oxolan-2-ylmethyl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
CID 3681356
11-[[(2S)-oxolan-2-yl]methyl]-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
CID 2171495
(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
(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-(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
11-phenyl-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
CID 743434
11-(5-oxopyrrolidin-3-yl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
CID 106185379

Frequently Asked Questions

What is the IUPAC name of 11-(dicyclopropylmethyl)-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-(dicyclopropylmethyl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one (CID 61482852) is 11-(dicyclopropylmethyl)-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-(dicyclopropylmethyl)-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-(dicyclopropylmethyl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one is O=c1c2c3c(sc2[nH]c(=S)n1C(C1CC1)C1CC1)CCC3.
What is the InChIKey of 11-(dicyclopropylmethyl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one?
The InChIKey is OLXVAVKJOZOOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS2/c19-15-12-10-2-1-3-11(10)21-14(12)17-16(20)18(15)13(8-4-5-8)9-6-7-9/h8-9,13H,1-7H2,(H,17,20).
What are the key properties of 11-(dicyclopropylmethyl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one?
11-(dicyclopropylmethyl)-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 318.47 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(dicyclopropylmethyl)-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 61482852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).