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

C10H19ClN2S — CID 70161194

IUPAC3-(3-methylbut-2-enyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine;hydrochloride
SMILESCC(C)=CCC1CSCCC(N)=N1.Cl
InChIInChI=1S/C10H18N2S.ClH/c1-8(2)3-4-9-7-13-6-5-10(11)12-9;/h3,9H,4-7H2,1-2H3,(H2,11,12);1H
InChIKeyBKPUQLRFDZFZOB-UHFFFAOYSA-N
MW234.80 g/mol
LogP2.63
Rot. Bonds2

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

3-(3-methylbut-2-enyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine;hydrochloride (PubChem CID 70161194) has the molecular formula C10H19ClN2S and a molecular weight of 234.80 g/mol. Its IUPAC name is 3-(3-methylbut-2-enyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine;hydrochloride.

Molecular Properties

Compound Name3-(3-methylbut-2-enyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine;hydrochloride
PubChem CID70161194
Molecular FormulaC10H19ClN2S
Molecular Weight234.80 g/mol
Exact Mass234.10
IUPAC Name3-(3-methylbut-2-enyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine;hydrochloride
SMILESCC(C)=CCC1CSCCC(N)=N1.Cl
InChIInChI=1S/C10H18N2S.ClH/c1-8(2)3-4-9-7-13-6-5-10(11)12-9;/h3,9H,4-7H2,1-2H3,(H2,11,12);1H
InChIKeyBKPUQLRFDZFZOB-UHFFFAOYSA-N
XLogP2.63
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.80
LogP ≤ 52.63
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-(3-methylbut-2-enyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine;hydrochloride?
The IUPAC name of 3-(3-methylbut-2-enyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine;hydrochloride (CID 70161194) is 3-(3-methylbut-2-enyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine;hydrochloride.
What is the SMILES notation for 3-(3-methylbut-2-enyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine;hydrochloride?
The canonical SMILES for 3-(3-methylbut-2-enyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine;hydrochloride is CC(C)=CCC1CSCCC(N)=N1.Cl.
What is the InChIKey of 3-(3-methylbut-2-enyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine;hydrochloride?
The InChIKey is BKPUQLRFDZFZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2S.ClH/c1-8(2)3-4-9-7-13-6-5-10(11)12-9;/h3,9H,4-7H2,1-2H3,(H2,11,12);1H.
What are the key properties of 3-(3-methylbut-2-enyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine;hydrochloride?
3-(3-methylbut-2-enyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine;hydrochloride has a molecular weight of 234.80 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbut-2-enyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine;hydrochloride is sourced from PubChem (CID 70161194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).