(2-methyl-4,6,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-5-yl)methanimine

C9H13N3S — CID 21139052

IUPAC(2-methyl-4,6,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-5-yl)methanimine
SMILES[H]/N=C/N1CCCc2sc(C)nc2C1
InChIInChI=1S/C9H13N3S/c1-7-11-8-5-12(6-10)4-2-3-9(8)13-7/h6,10H,2-5H2,1H3/b10-6+
InChIKeyKYAPLWXTNPBZMT-UXBLZVDNSA-N
MW195.29 g/mol
LogP1.81
Rot. Bonds1

About (2-methyl-4,6,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-5-yl)methanimine

(2-methyl-4,6,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-5-yl)methanimine (PubChem CID 21139052) has the molecular formula C9H13N3S and a molecular weight of 195.29 g/mol. Its IUPAC name is (2-methyl-4,6,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-5-yl)methanimine.

Molecular Properties

Compound Name(2-methyl-4,6,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-5-yl)methanimine
PubChem CID21139052
Molecular FormulaC9H13N3S
Molecular Weight195.29 g/mol
Exact Mass195.08
IUPAC Name(2-methyl-4,6,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-5-yl)methanimine
SMILES[H]/N=C/N1CCCc2sc(C)nc2C1
InChIInChI=1S/C9H13N3S/c1-7-11-8-5-12(6-10)4-2-3-9(8)13-7/h6,10H,2-5H2,1H3/b10-6+
InChIKeyKYAPLWXTNPBZMT-UXBLZVDNSA-N
XLogP1.81
TPSA39.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.29
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-4,6,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-5-yl)methanimine?
The IUPAC name of (2-methyl-4,6,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-5-yl)methanimine (CID 21139052) is (2-methyl-4,6,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-5-yl)methanimine.
What is the SMILES notation for (2-methyl-4,6,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-5-yl)methanimine?
The canonical SMILES for (2-methyl-4,6,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-5-yl)methanimine is [H]/N=C/N1CCCc2sc(C)nc2C1.
What is the InChIKey of (2-methyl-4,6,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-5-yl)methanimine?
The InChIKey is KYAPLWXTNPBZMT-UXBLZVDNSA-N. The full InChI is InChI=1S/C9H13N3S/c1-7-11-8-5-12(6-10)4-2-3-9(8)13-7/h6,10H,2-5H2,1H3/b10-6+.
What are the key properties of (2-methyl-4,6,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-5-yl)methanimine?
(2-methyl-4,6,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-5-yl)methanimine has a molecular weight of 195.29 g/mol, XLogP of 1.81, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-4,6,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-5-yl)methanimine is sourced from PubChem (CID 21139052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).