N-butan-2-yl-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide

C12H13N3OS2 — CID 43019601

IUPACN-butan-2-yl-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
SMILESCCC(C)NC(=O)c1cc2c(nc3sccn32)s1
InChIInChI=1S/C12H13N3OS2/c1-3-7(2)13-10(16)9-6-8-11(18-9)14-12-15(8)4-5-17-12/h4-7H,3H2,1-2H3,(H,13,16)
InChIKeyRMMRYWNVWCBYAJ-UHFFFAOYSA-N
MW279.39 g/mol
LogP3.14
Rot. Bonds3

About N-butan-2-yl-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide

N-butan-2-yl-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide (PubChem CID 43019601) has the molecular formula C12H13N3OS2 and a molecular weight of 279.39 g/mol. Its IUPAC name is N-butan-2-yl-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
PubChem CID43019601
Molecular FormulaC12H13N3OS2
Molecular Weight279.39 g/mol
Exact Mass279.05
IUPAC NameN-butan-2-yl-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
SMILESCCC(C)NC(=O)c1cc2c(nc3sccn32)s1
InChIInChI=1S/C12H13N3OS2/c1-3-7(2)13-10(16)9-6-8-11(18-9)14-12-15(8)4-5-17-12/h4-7H,3H2,1-2H3,(H,13,16)
InChIKeyRMMRYWNVWCBYAJ-UHFFFAOYSA-N
XLogP3.14
TPSA46.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide?
The IUPAC name of N-butan-2-yl-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide (CID 43019601) is N-butan-2-yl-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide.
What is the SMILES notation for N-butan-2-yl-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide?
The canonical SMILES for N-butan-2-yl-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide is CCC(C)NC(=O)c1cc2c(nc3sccn32)s1.
What is the InChIKey of N-butan-2-yl-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide?
The InChIKey is RMMRYWNVWCBYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS2/c1-3-7(2)13-10(16)9-6-8-11(18-9)14-12-15(8)4-5-17-12/h4-7H,3H2,1-2H3,(H,13,16).
What are the key properties of N-butan-2-yl-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide?
N-butan-2-yl-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide has a molecular weight of 279.39 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide is sourced from PubChem (CID 43019601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).