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

C8H17ClN2S — CID 22617739

IUPAC3-propyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine;hydrochloride
SMILESCCCC1CSCCC(N)=N1.Cl
InChIInChI=1S/C8H16N2S.ClH/c1-2-3-7-6-11-5-4-8(9)10-7;/h7H,2-6H2,1H3,(H2,9,10);1H
InChIKeyYRUMRAVONCZLPT-UHFFFAOYSA-N
MW208.76 g/mol
LogP2.07
Rot. Bonds2

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

3-propyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine;hydrochloride (PubChem CID 22617739) has the molecular formula C8H17ClN2S and a molecular weight of 208.76 g/mol. Its IUPAC name is 3-propyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine;hydrochloride.

Molecular Properties

Compound Name3-propyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine;hydrochloride
PubChem CID22617739
Molecular FormulaC8H17ClN2S
Molecular Weight208.76 g/mol
Exact Mass208.08
IUPAC Name3-propyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine;hydrochloride
SMILESCCCC1CSCCC(N)=N1.Cl
InChIInChI=1S/C8H16N2S.ClH/c1-2-3-7-6-11-5-4-8(9)10-7;/h7H,2-6H2,1H3,(H2,9,10);1H
InChIKeyYRUMRAVONCZLPT-UHFFFAOYSA-N
XLogP2.07
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.76
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-propyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-propyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine;hydrochloride?
The IUPAC name of 3-propyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine;hydrochloride (CID 22617739) is 3-propyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine;hydrochloride.
What is the SMILES notation for 3-propyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine;hydrochloride?
The canonical SMILES for 3-propyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine;hydrochloride is CCCC1CSCCC(N)=N1.Cl.
What is the InChIKey of 3-propyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine;hydrochloride?
The InChIKey is YRUMRAVONCZLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2S.ClH/c1-2-3-7-6-11-5-4-8(9)10-7;/h7H,2-6H2,1H3,(H2,9,10);1H.
What are the key properties of 3-propyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine;hydrochloride?
3-propyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine;hydrochloride has a molecular weight of 208.76 g/mol, XLogP of 2.07, 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;hydrochloride is sourced from PubChem (CID 22617739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).