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

C13H16N2OS — CID 657874

IUPAC10-butyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCCCCc1nc2sc3c(c2c(=O)[nH]1)CCC3
InChIInChI=1S/C13H16N2OS/c1-2-3-7-10-14-12(16)11-8-5-4-6-9(8)17-13(11)15-10/h2-7H2,1H3,(H,14,15,16)
InChIKeyBTVABVVRLVTNBX-UHFFFAOYSA-N
MW248.35 g/mol
LogP2.82
Rot. Bonds3

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

10-butyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (PubChem CID 657874) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is 10-butyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.

Molecular Properties

Compound Name10-butyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
PubChem CID657874
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name10-butyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCCCCc1nc2sc3c(c2c(=O)[nH]1)CCC3
InChIInChI=1S/C13H16N2OS/c1-2-3-7-10-14-12(16)11-8-5-4-6-9(8)17-13(11)15-10/h2-7H2,1H3,(H,14,15,16)
InChIKeyBTVABVVRLVTNBX-UHFFFAOYSA-N
XLogP2.82
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 10-butyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The IUPAC name of 10-butyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (CID 657874) is 10-butyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.
What is the SMILES notation for 10-butyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The canonical SMILES for 10-butyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is CCCCc1nc2sc3c(c2c(=O)[nH]1)CCC3.
What is the InChIKey of 10-butyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The InChIKey is BTVABVVRLVTNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-2-3-7-10-14-12(16)11-8-5-4-6-9(8)17-13(11)15-10/h2-7H2,1H3,(H,14,15,16).
What are the key properties of 10-butyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
10-butyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one has a molecular weight of 248.35 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-butyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is sourced from PubChem (CID 657874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).