3-(2-methylprop-2-enyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine;hydrochloride

C9H17ClN2S — CID 70160280

IUPAC3-(2-methylprop-2-enyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine;hydrochloride
SMILESC=C(C)CC1CSCCC(N)=N1.Cl
InChIInChI=1S/C9H16N2S.ClH/c1-7(2)5-8-6-12-4-3-9(10)11-8;/h8H,1,3-6H2,2H3,(H2,10,11);1H
InChIKeyAOCCWESFWWKPIJ-UHFFFAOYSA-N
MW220.77 g/mol
LogP2.24
Rot. Bonds2

About 3-(2-methylprop-2-enyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine;hydrochloride

3-(2-methylprop-2-enyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine;hydrochloride (PubChem CID 70160280) has the molecular formula C9H17ClN2S and a molecular weight of 220.77 g/mol. Its IUPAC name is 3-(2-methylprop-2-enyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine;hydrochloride.

Molecular Properties

Compound Name3-(2-methylprop-2-enyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine;hydrochloride
PubChem CID70160280
Molecular FormulaC9H17ClN2S
Molecular Weight220.77 g/mol
Exact Mass220.08
IUPAC Name3-(2-methylprop-2-enyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine;hydrochloride
SMILESC=C(C)CC1CSCCC(N)=N1.Cl
InChIInChI=1S/C9H16N2S.ClH/c1-7(2)5-8-6-12-4-3-9(10)11-8;/h8H,1,3-6H2,2H3,(H2,10,11);1H
InChIKeyAOCCWESFWWKPIJ-UHFFFAOYSA-N
XLogP2.24
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.77
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylprop-2-enyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine;hydrochloride?
The IUPAC name of 3-(2-methylprop-2-enyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine;hydrochloride (CID 70160280) is 3-(2-methylprop-2-enyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine;hydrochloride.
What is the SMILES notation for 3-(2-methylprop-2-enyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine;hydrochloride?
The canonical SMILES for 3-(2-methylprop-2-enyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine;hydrochloride is C=C(C)CC1CSCCC(N)=N1.Cl.
What is the InChIKey of 3-(2-methylprop-2-enyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine;hydrochloride?
The InChIKey is AOCCWESFWWKPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2S.ClH/c1-7(2)5-8-6-12-4-3-9(10)11-8;/h8H,1,3-6H2,2H3,(H2,10,11);1H.
What are the key properties of 3-(2-methylprop-2-enyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine;hydrochloride?
3-(2-methylprop-2-enyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine;hydrochloride has a molecular weight of 220.77 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylprop-2-enyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine;hydrochloride is sourced from PubChem (CID 70160280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).