3-methyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine

C6H12N2S — CID 18721726

IUPAC3-methyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine
SMILESCC1CSCCC(N)=N1
InChIInChI=1S/C6H12N2S/c1-5-4-9-3-2-6(7)8-5/h5H,2-4H2,1H3,(H2,7,8)
InChIKeyXAKJYXSNTIZTRW-UHFFFAOYSA-N
MW144.24 g/mol
LogP0.87
Rot. Bonds

About 3-methyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine

3-methyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine (PubChem CID 18721726) has the molecular formula C6H12N2S and a molecular weight of 144.24 g/mol. Its IUPAC name is 3-methyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine.

Molecular Properties

Compound Name3-methyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine
PubChem CID18721726
Molecular FormulaC6H12N2S
Molecular Weight144.24 g/mol
Exact Mass144.07
IUPAC Name3-methyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine
SMILESCC1CSCCC(N)=N1
InChIInChI=1S/C6H12N2S/c1-5-4-9-3-2-6(7)8-5/h5H,2-4H2,1H3,(H2,7,8)
InChIKeyXAKJYXSNTIZTRW-UHFFFAOYSA-N
XLogP0.87
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.24
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine?
The IUPAC name of 3-methyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine (CID 18721726) is 3-methyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine.
What is the SMILES notation for 3-methyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine?
The canonical SMILES for 3-methyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine is CC1CSCCC(N)=N1.
What is the InChIKey of 3-methyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine?
The InChIKey is XAKJYXSNTIZTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2S/c1-5-4-9-3-2-6(7)8-5/h5H,2-4H2,1H3,(H2,7,8).
What are the key properties of 3-methyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine?
3-methyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine has a molecular weight of 144.24 g/mol, XLogP of 0.87, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine is sourced from PubChem (CID 18721726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).