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

C10H18N2S — CID 15552207

IUPAC6-(3-methylbut-2-enyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine
SMILESCC(C)=CCC1CSCCN=C1N
InChIInChI=1S/C10H18N2S/c1-8(2)3-4-9-7-13-6-5-12-10(9)11/h3,9H,4-7H2,1-2H3,(H2,11,12)
InChIKeyXGINXBMKDDSRAK-UHFFFAOYSA-N
MW198.33 g/mol
LogP2.06
Rot. Bonds2

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

6-(3-methylbut-2-enyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine (PubChem CID 15552207) has the molecular formula C10H18N2S and a molecular weight of 198.33 g/mol. Its IUPAC name is 6-(3-methylbut-2-enyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine.

Molecular Properties

Compound Name6-(3-methylbut-2-enyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine
PubChem CID15552207
Molecular FormulaC10H18N2S
Molecular Weight198.33 g/mol
Exact Mass198.12
IUPAC Name6-(3-methylbut-2-enyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine
SMILESCC(C)=CCC1CSCCN=C1N
InChIInChI=1S/C10H18N2S/c1-8(2)3-4-9-7-13-6-5-12-10(9)11/h3,9H,4-7H2,1-2H3,(H2,11,12)
InChIKeyXGINXBMKDDSRAK-UHFFFAOYSA-N
XLogP2.06
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.33
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-(3-methylbut-2-enyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine 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 6-(3-methylbut-2-enyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine?
The IUPAC name of 6-(3-methylbut-2-enyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine (CID 15552207) is 6-(3-methylbut-2-enyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine.
What is the SMILES notation for 6-(3-methylbut-2-enyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine?
The canonical SMILES for 6-(3-methylbut-2-enyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine is CC(C)=CCC1CSCCN=C1N.
What is the InChIKey of 6-(3-methylbut-2-enyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine?
The InChIKey is XGINXBMKDDSRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2S/c1-8(2)3-4-9-7-13-6-5-12-10(9)11/h3,9H,4-7H2,1-2H3,(H2,11,12).
What are the key properties of 6-(3-methylbut-2-enyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine?
6-(3-methylbut-2-enyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine has a molecular weight of 198.33 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methylbut-2-enyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine is sourced from PubChem (CID 15552207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).