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

C9H19ClN2S — CID 22617749

IUPAC3-butyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine;hydrochloride
SMILESCCCCC1CSCCC(N)=N1.Cl
InChIInChI=1S/C9H18N2S.ClH/c1-2-3-4-8-7-12-6-5-9(10)11-8;/h8H,2-7H2,1H3,(H2,10,11);1H
InChIKeyMNCRUOHMWRONEK-UHFFFAOYSA-N
MW222.78 g/mol
LogP2.46
Rot. Bonds3

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

3-butyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine;hydrochloride (PubChem CID 22617749) has the molecular formula C9H19ClN2S and a molecular weight of 222.78 g/mol. Its IUPAC name is 3-butyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine;hydrochloride.

Molecular Properties

Compound Name3-butyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine;hydrochloride
PubChem CID22617749
Molecular FormulaC9H19ClN2S
Molecular Weight222.78 g/mol
Exact Mass222.10
IUPAC Name3-butyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine;hydrochloride
SMILESCCCCC1CSCCC(N)=N1.Cl
InChIInChI=1S/C9H18N2S.ClH/c1-2-3-4-8-7-12-6-5-9(10)11-8;/h8H,2-7H2,1H3,(H2,10,11);1H
InChIKeyMNCRUOHMWRONEK-UHFFFAOYSA-N
XLogP2.46
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.78
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-butyl-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-butyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine;hydrochloride?
The IUPAC name of 3-butyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine;hydrochloride (CID 22617749) is 3-butyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine;hydrochloride.
What is the SMILES notation for 3-butyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine;hydrochloride?
The canonical SMILES for 3-butyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine;hydrochloride is CCCCC1CSCCC(N)=N1.Cl.
What is the InChIKey of 3-butyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine;hydrochloride?
The InChIKey is MNCRUOHMWRONEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2S.ClH/c1-2-3-4-8-7-12-6-5-9(10)11-8;/h8H,2-7H2,1H3,(H2,10,11);1H.
What are the key properties of 3-butyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine;hydrochloride?
3-butyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine;hydrochloride has a molecular weight of 222.78 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine;hydrochloride is sourced from PubChem (CID 22617749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).