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

C8H16N2S — CID 15463449

IUPAC3-propyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine
SMILESCCCC1CSCCC(N)=N1
InChIInChI=1S/C8H16N2S/c1-2-3-7-6-11-5-4-8(9)10-7/h7H,2-6H2,1H3,(H2,9,10)
InChIKeySWOQAUBWIBZBLQ-UHFFFAOYSA-N
MW172.30 g/mol
LogP1.65
Rot. Bonds2

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

3-propyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine (PubChem CID 15463449) has the molecular formula C8H16N2S and a molecular weight of 172.30 g/mol. Its IUPAC name is 3-propyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine.

Molecular Properties

Compound Name3-propyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine
PubChem CID15463449
Molecular FormulaC8H16N2S
Molecular Weight172.30 g/mol
Exact Mass172.10
IUPAC Name3-propyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine
SMILESCCCC1CSCCC(N)=N1
InChIInChI=1S/C8H16N2S/c1-2-3-7-6-11-5-4-8(9)10-7/h7H,2-6H2,1H3,(H2,9,10)
InChIKeySWOQAUBWIBZBLQ-UHFFFAOYSA-N
XLogP1.65
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 ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-propyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine?
The IUPAC name of 3-propyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine (CID 15463449) is 3-propyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine.
What is the SMILES notation for 3-propyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine?
The canonical SMILES for 3-propyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine is CCCC1CSCCC(N)=N1.
What is the InChIKey of 3-propyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine?
The InChIKey is SWOQAUBWIBZBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2S/c1-2-3-7-6-11-5-4-8(9)10-7/h7H,2-6H2,1H3,(H2,9,10).
What are the key properties of 3-propyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine?
3-propyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine has a molecular weight of 172.30 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine is sourced from PubChem (CID 15463449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).