8-propyl-12-sulfanylidene-1,4,5,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-7-one

C9H10N6OS — CID 170410539

IUPAC8-propyl-12-sulfanylidene-1,4,5,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-7-one
SMILESCCCn1c(=O)c2[nH]ncc2n2c(=S)[nH]nc12
InChIInChI=1S/C9H10N6OS/c1-2-3-14-7(16)6-5(4-10-11-6)15-8(14)12-13-9(15)17/h4H,2-3H2,1H3,(H,10,11)(H,13,17)
InChIKeyRWKYEPSEMTZSJU-UHFFFAOYSA-N
MW250.29 g/mol
LogP0.84
Rot. Bonds2

About 8-propyl-12-sulfanylidene-1,4,5,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-7-one

8-propyl-12-sulfanylidene-1,4,5,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-7-one (PubChem CID 170410539) has the molecular formula C9H10N6OS and a molecular weight of 250.29 g/mol. Its IUPAC name is 8-propyl-12-sulfanylidene-1,4,5,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-7-one.

Molecular Properties

Compound Name8-propyl-12-sulfanylidene-1,4,5,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-7-one
PubChem CID170410539
Molecular FormulaC9H10N6OS
Molecular Weight250.29 g/mol
Exact Mass250.06
IUPAC Name8-propyl-12-sulfanylidene-1,4,5,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-7-one
SMILESCCCn1c(=O)c2[nH]ncc2n2c(=S)[nH]nc12
InChIInChI=1S/C9H10N6OS/c1-2-3-14-7(16)6-5(4-10-11-6)15-8(14)12-13-9(15)17/h4H,2-3H2,1H3,(H,10,11)(H,13,17)
InChIKeyRWKYEPSEMTZSJU-UHFFFAOYSA-N
XLogP0.84
TPSA83.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 8-propyl-12-sulfanylidene-1,4,5,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-7-one with MolForge

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Related Compounds

4-fluoro-8-propyl-12-sulfanylidene-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-7-one
CID 170410545
15-fluoro-7-propyl-3-sulfanylidene-10-oxa-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),5,11(16),12,14-pentaen-8-one
CID 170410466
4-butyl-9-fluoro-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 170410596
4-methyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 7064071
7-(dimethylamino)-4-(2-phenylethyl)-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 162644184
5-propyl-7-pyridin-4-yl-1H-pyrazolo[4,5-c]quinolin-4-one
CID 71537552
8-(cyclopropylmethyl)-4-methyl-12-sulfanylidene-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-7-one
CID 167013145
3-(1,1-difluoropropyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 165462884
4-benzyl-2H-[1,2,4]triazolo[4,3-a]benzimidazole-1-thione
CID 1243921
4-propyl-3-(pyridin-3-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 115389734
3-pentan-3-yl-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389780
4-propyl-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 115389711

Frequently Asked Questions

What is the IUPAC name of 8-propyl-12-sulfanylidene-1,4,5,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-7-one?
The IUPAC name of 8-propyl-12-sulfanylidene-1,4,5,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-7-one (CID 170410539) is 8-propyl-12-sulfanylidene-1,4,5,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-7-one.
What is the SMILES notation for 8-propyl-12-sulfanylidene-1,4,5,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-7-one?
The canonical SMILES for 8-propyl-12-sulfanylidene-1,4,5,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-7-one is CCCn1c(=O)c2[nH]ncc2n2c(=S)[nH]nc12.
What is the InChIKey of 8-propyl-12-sulfanylidene-1,4,5,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-7-one?
The InChIKey is RWKYEPSEMTZSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N6OS/c1-2-3-14-7(16)6-5(4-10-11-6)15-8(14)12-13-9(15)17/h4H,2-3H2,1H3,(H,10,11)(H,13,17).
What are the key properties of 8-propyl-12-sulfanylidene-1,4,5,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-7-one?
8-propyl-12-sulfanylidene-1,4,5,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-7-one has a molecular weight of 250.29 g/mol, XLogP of 0.84, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-propyl-12-sulfanylidene-1,4,5,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-7-one is sourced from PubChem (CID 170410539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).