4-methyl-7-thia-2,3-diazabicyclo[3.3.3]undeca-1(8),3,5-trien-2-amine

C9H13N3S — CID 90912251

IUPAC4-methyl-7-thia-2,3-diazabicyclo[3.3.3]undeca-1(8),3,5-trien-2-amine
SMILESCc1nn(N)c2cscc1CCC2
InChIInChI=1S/C9H13N3S/c1-7-8-3-2-4-9(6-13-5-8)12(10)11-7/h5-6H,2-4,10H2,1H3/b8-5-,9-6-,11-7-
InChIKeyXDBJEWQBWUHAJB-RKJPVERMSA-N
MW195.29 g/mol
LogP1.58
Rot. Bonds

About 4-methyl-7-thia-2,3-diazabicyclo[3.3.3]undeca-1(8),3,5-trien-2-amine

4-methyl-7-thia-2,3-diazabicyclo[3.3.3]undeca-1(8),3,5-trien-2-amine (PubChem CID 90912251) has the molecular formula C9H13N3S and a molecular weight of 195.29 g/mol. Its IUPAC name is 4-methyl-7-thia-2,3-diazabicyclo[3.3.3]undeca-1(8),3,5-trien-2-amine.

Molecular Properties

Compound Name4-methyl-7-thia-2,3-diazabicyclo[3.3.3]undeca-1(8),3,5-trien-2-amine
PubChem CID90912251
Molecular FormulaC9H13N3S
Molecular Weight195.29 g/mol
Exact Mass195.08
IUPAC Name4-methyl-7-thia-2,3-diazabicyclo[3.3.3]undeca-1(8),3,5-trien-2-amine
SMILESCc1nn(N)c2cscc1CCC2
InChIInChI=1S/C9H13N3S/c1-7-8-3-2-4-9(6-13-5-8)12(10)11-7/h5-6H,2-4,10H2,1H3/b8-5-,9-6-,11-7-
InChIKeyXDBJEWQBWUHAJB-RKJPVERMSA-N
XLogP1.58
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.29
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-thia-2,3-diazabicyclo[3.3.3]undeca-1(8),3,5-trien-2-amine?
The IUPAC name of 4-methyl-7-thia-2,3-diazabicyclo[3.3.3]undeca-1(8),3,5-trien-2-amine (CID 90912251) is 4-methyl-7-thia-2,3-diazabicyclo[3.3.3]undeca-1(8),3,5-trien-2-amine.
What is the SMILES notation for 4-methyl-7-thia-2,3-diazabicyclo[3.3.3]undeca-1(8),3,5-trien-2-amine?
The canonical SMILES for 4-methyl-7-thia-2,3-diazabicyclo[3.3.3]undeca-1(8),3,5-trien-2-amine is Cc1nn(N)c2cscc1CCC2.
What is the InChIKey of 4-methyl-7-thia-2,3-diazabicyclo[3.3.3]undeca-1(8),3,5-trien-2-amine?
The InChIKey is XDBJEWQBWUHAJB-RKJPVERMSA-N. The full InChI is InChI=1S/C9H13N3S/c1-7-8-3-2-4-9(6-13-5-8)12(10)11-7/h5-6H,2-4,10H2,1H3/b8-5-,9-6-,11-7-.
What are the key properties of 4-methyl-7-thia-2,3-diazabicyclo[3.3.3]undeca-1(8),3,5-trien-2-amine?
4-methyl-7-thia-2,3-diazabicyclo[3.3.3]undeca-1(8),3,5-trien-2-amine has a molecular weight of 195.29 g/mol, XLogP of 1.58, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-thia-2,3-diazabicyclo[3.3.3]undeca-1(8),3,5-trien-2-amine is sourced from PubChem (CID 90912251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).