(10S)-4,6-dimethyl-9-sulfanylidene-1,4,5,8-tetrazatricyclo[8.3.0.03,7]trideca-3(7),5-dien-2-one

C11H14N4OS — CID 10399862

IUPAC(10S)-4,6-dimethyl-9-sulfanylidene-1,4,5,8-tetrazatricyclo[8.3.0.03,7]trideca-3(7),5-dien-2-one
SMILESCc1nn(C)c2c1NC(=S)[C@@H]1CCCN1C2=O
InChIInChI=1S/C11H14N4OS/c1-6-8-9(14(2)13-6)11(16)15-5-3-4-7(15)10(17)12-8/h7H,3-5H2,1-2H3,(H,12,17)/t7-/m0/s1
InChIKeyJUUJHDOLFQBKCR-ZETCQYMHSA-N
MW250.33 g/mol
LogP1.09
Rot. Bonds

About (10S)-4,6-dimethyl-9-sulfanylidene-1,4,5,8-tetrazatricyclo[8.3.0.03,7]trideca-3(7),5-dien-2-one

(10S)-4,6-dimethyl-9-sulfanylidene-1,4,5,8-tetrazatricyclo[8.3.0.03,7]trideca-3(7),5-dien-2-one (PubChem CID 10399862) has the molecular formula C11H14N4OS and a molecular weight of 250.33 g/mol. Its IUPAC name is (10S)-4,6-dimethyl-9-sulfanylidene-1,4,5,8-tetrazatricyclo[8.3.0.03,7]trideca-3(7),5-dien-2-one.

Molecular Properties

Compound Name(10S)-4,6-dimethyl-9-sulfanylidene-1,4,5,8-tetrazatricyclo[8.3.0.03,7]trideca-3(7),5-dien-2-one
PubChem CID10399862
Molecular FormulaC11H14N4OS
Molecular Weight250.33 g/mol
Exact Mass250.09
IUPAC Name(10S)-4,6-dimethyl-9-sulfanylidene-1,4,5,8-tetrazatricyclo[8.3.0.03,7]trideca-3(7),5-dien-2-one
SMILESCc1nn(C)c2c1NC(=S)[C@@H]1CCCN1C2=O
InChIInChI=1S/C11H14N4OS/c1-6-8-9(14(2)13-6)11(16)15-5-3-4-7(15)10(17)12-8/h7H,3-5H2,1-2H3,(H,12,17)/t7-/m0/s1
InChIKeyJUUJHDOLFQBKCR-ZETCQYMHSA-N
XLogP1.09
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.33
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (10S)-4,6-dimethyl-9-sulfanylidene-1,4,5,8-tetrazatricyclo[8.3.0.03,7]trideca-3(7),5-dien-2-one with MolForge

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Related Compounds

(10S)-5-iodo-9-sulfanylidene-6-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4-dien-2-one
CID 10090147
(10S)-4-methyl-1,4,8-triazatricyclo[8.3.0.03,7]trideca-3(7),5-diene-2,9-dione
CID 11447312
1,3-dimethyl-2,4-dioxo-6-[(2R)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile
CID 95978040
2-[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]-3H-quinazolin-4-one
CID 137054059
8-cyclopropyl-1,3-dimethyl-6,7-dihydro-4H-pyrazolo[4,5-b][1,4]diazepin-5-one
CID 79288414
4-[(2R)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 95764355
(7aS)-2-methyl-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one
CID 41097902
5-bromo-2-[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]pyrimidine
CID 75420221
(8aS)-3,3-dimethyl-4-sulfanylidene-6,7,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 101368903
(7S)-14-methyl-17-thia-3,9,15-triazatetracyclo[8.7.0.03,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-2,8-dione
CID 26415405
(5R)-6-ethylidene-1-azabicyclo[3.2.0]heptan-7-one
CID 67830163
4-methyl-6-[(2S)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]pyrimidin-2-amine
CID 95764333

Frequently Asked Questions

What is the IUPAC name of (10S)-4,6-dimethyl-9-sulfanylidene-1,4,5,8-tetrazatricyclo[8.3.0.03,7]trideca-3(7),5-dien-2-one?
The IUPAC name of (10S)-4,6-dimethyl-9-sulfanylidene-1,4,5,8-tetrazatricyclo[8.3.0.03,7]trideca-3(7),5-dien-2-one (CID 10399862) is (10S)-4,6-dimethyl-9-sulfanylidene-1,4,5,8-tetrazatricyclo[8.3.0.03,7]trideca-3(7),5-dien-2-one.
What is the SMILES notation for (10S)-4,6-dimethyl-9-sulfanylidene-1,4,5,8-tetrazatricyclo[8.3.0.03,7]trideca-3(7),5-dien-2-one?
The canonical SMILES for (10S)-4,6-dimethyl-9-sulfanylidene-1,4,5,8-tetrazatricyclo[8.3.0.03,7]trideca-3(7),5-dien-2-one is Cc1nn(C)c2c1NC(=S)[C@@H]1CCCN1C2=O.
What is the InChIKey of (10S)-4,6-dimethyl-9-sulfanylidene-1,4,5,8-tetrazatricyclo[8.3.0.03,7]trideca-3(7),5-dien-2-one?
The InChIKey is JUUJHDOLFQBKCR-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H14N4OS/c1-6-8-9(14(2)13-6)11(16)15-5-3-4-7(15)10(17)12-8/h7H,3-5H2,1-2H3,(H,12,17)/t7-/m0/s1.
What are the key properties of (10S)-4,6-dimethyl-9-sulfanylidene-1,4,5,8-tetrazatricyclo[8.3.0.03,7]trideca-3(7),5-dien-2-one?
(10S)-4,6-dimethyl-9-sulfanylidene-1,4,5,8-tetrazatricyclo[8.3.0.03,7]trideca-3(7),5-dien-2-one has a molecular weight of 250.33 g/mol, XLogP of 1.09, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-4,6-dimethyl-9-sulfanylidene-1,4,5,8-tetrazatricyclo[8.3.0.03,7]trideca-3(7),5-dien-2-one is sourced from PubChem (CID 10399862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).