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

C8H16N2S — CID 15552205

IUPAC6-propyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine
SMILESCCCC1CSCCN=C1N
InChIInChI=1S/C8H16N2S/c1-2-3-7-6-11-5-4-10-8(7)9/h7H,2-6H2,1H3,(H2,9,10)
InChIKeyVQWHMKPIIRQZNQ-UHFFFAOYSA-N
MW172.30 g/mol
LogP1.51
Rot. Bonds2

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

6-propyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine (PubChem CID 15552205) has the molecular formula C8H16N2S and a molecular weight of 172.30 g/mol. Its IUPAC name is 6-propyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine.

Molecular Properties

Compound Name6-propyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine
PubChem CID15552205
Molecular FormulaC8H16N2S
Molecular Weight172.30 g/mol
Exact Mass172.10
IUPAC Name6-propyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine
SMILESCCCC1CSCCN=C1N
InChIInChI=1S/C8H16N2S/c1-2-3-7-6-11-5-4-10-8(7)9/h7H,2-6H2,1H3,(H2,9,10)
InChIKeyVQWHMKPIIRQZNQ-UHFFFAOYSA-N
XLogP1.51
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.30
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-propyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine?
The IUPAC name of 6-propyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine (CID 15552205) is 6-propyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine.
What is the SMILES notation for 6-propyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine?
The canonical SMILES for 6-propyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine is CCCC1CSCCN=C1N.
What is the InChIKey of 6-propyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine?
The InChIKey is VQWHMKPIIRQZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2S/c1-2-3-7-6-11-5-4-10-8(7)9/h7H,2-6H2,1H3,(H2,9,10).
What are the key properties of 6-propyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine?
6-propyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine has a molecular weight of 172.30 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine is sourced from PubChem (CID 15552205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).