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

C10H18N2S — CID 18721723

IUPAC3-(3-methylbut-2-enyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine
SMILESCC(C)=CCC1CSCCC(N)=N1
InChIInChI=1S/C10H18N2S/c1-8(2)3-4-9-7-13-6-5-10(11)12-9/h3,9H,4-7H2,1-2H3,(H2,11,12)
InChIKeyCDZYWQSJFDAXFI-UHFFFAOYSA-N
MW198.33 g/mol
LogP2.21
Rot. Bonds2

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

3-(3-methylbut-2-enyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine (PubChem CID 18721723) has the molecular formula C10H18N2S and a molecular weight of 198.33 g/mol. Its IUPAC name is 3-(3-methylbut-2-enyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine.

Molecular Properties

Compound Name3-(3-methylbut-2-enyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine
PubChem CID18721723
Molecular FormulaC10H18N2S
Molecular Weight198.33 g/mol
Exact Mass198.12
IUPAC Name3-(3-methylbut-2-enyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine
SMILESCC(C)=CCC1CSCCC(N)=N1
InChIInChI=1S/C10H18N2S/c1-8(2)3-4-9-7-13-6-5-10(11)12-9/h3,9H,4-7H2,1-2H3,(H2,11,12)
InChIKeyCDZYWQSJFDAXFI-UHFFFAOYSA-N
XLogP2.21
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 ≤ 52.21
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?
The IUPAC name of 3-(3-methylbut-2-enyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine (CID 18721723) is 3-(3-methylbut-2-enyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine.
What is the SMILES notation for 3-(3-methylbut-2-enyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine?
The canonical SMILES for 3-(3-methylbut-2-enyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine is CC(C)=CCC1CSCCC(N)=N1.
What is the InChIKey of 3-(3-methylbut-2-enyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine?
The InChIKey is CDZYWQSJFDAXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2S/c1-8(2)3-4-9-7-13-6-5-10(11)12-9/h3,9H,4-7H2,1-2H3,(H2,11,12).
What are the key properties of 3-(3-methylbut-2-enyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine?
3-(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 2.21, 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 is sourced from PubChem (CID 18721723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).