11-propan-2-yl-12-sulfanylidene-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-dien-10-one

C11H14N4OS — CID 14403724

IUPAC11-propan-2-yl-12-sulfanylidene-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-dien-10-one
SMILESCC(C)N1C(=O)C2Cc3nc[nH]c3CN2C1=S
InChIInChI=1S/C11H14N4OS/c1-6(2)15-10(16)9-3-7-8(13-5-12-7)4-14(9)11(15)17/h5-6,9H,3-4H2,1-2H3,(H,12,13)
InChIKeyXCRPGVDLWDFDDQ-UHFFFAOYSA-N
MW250.33 g/mol
LogP0.67
Rot. Bonds1

About 11-propan-2-yl-12-sulfanylidene-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-dien-10-one

11-propan-2-yl-12-sulfanylidene-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-dien-10-one (PubChem CID 14403724) has the molecular formula C11H14N4OS and a molecular weight of 250.33 g/mol. Its IUPAC name is 11-propan-2-yl-12-sulfanylidene-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-dien-10-one.

Molecular Properties

Compound Name11-propan-2-yl-12-sulfanylidene-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-dien-10-one
PubChem CID14403724
Molecular FormulaC11H14N4OS
Molecular Weight250.33 g/mol
Exact Mass250.09
IUPAC Name11-propan-2-yl-12-sulfanylidene-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-dien-10-one
SMILESCC(C)N1C(=O)C2Cc3nc[nH]c3CN2C1=S
InChIInChI=1S/C11H14N4OS/c1-6(2)15-10(16)9-3-7-8(13-5-12-7)4-14(9)11(15)17/h5-6,9H,3-4H2,1-2H3,(H,12,13)
InChIKeyXCRPGVDLWDFDDQ-UHFFFAOYSA-N
XLogP0.67
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.33
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-propan-2-yl-12-sulfanylidene-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-dien-10-one?
The IUPAC name of 11-propan-2-yl-12-sulfanylidene-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-dien-10-one (CID 14403724) is 11-propan-2-yl-12-sulfanylidene-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-dien-10-one.
What is the SMILES notation for 11-propan-2-yl-12-sulfanylidene-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-dien-10-one?
The canonical SMILES for 11-propan-2-yl-12-sulfanylidene-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-dien-10-one is CC(C)N1C(=O)C2Cc3nc[nH]c3CN2C1=S.
What is the InChIKey of 11-propan-2-yl-12-sulfanylidene-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-dien-10-one?
The InChIKey is XCRPGVDLWDFDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4OS/c1-6(2)15-10(16)9-3-7-8(13-5-12-7)4-14(9)11(15)17/h5-6,9H,3-4H2,1-2H3,(H,12,13).
What are the key properties of 11-propan-2-yl-12-sulfanylidene-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-dien-10-one?
11-propan-2-yl-12-sulfanylidene-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-dien-10-one has a molecular weight of 250.33 g/mol, XLogP of 0.67, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-propan-2-yl-12-sulfanylidene-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-dien-10-one is sourced from PubChem (CID 14403724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).