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

C9H16N2S — CID 18721722

IUPAC3-(2-methylprop-2-enyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine
SMILESC=C(C)CC1CSCCC(N)=N1
InChIInChI=1S/C9H16N2S/c1-7(2)5-8-6-12-4-3-9(10)11-8/h8H,1,3-6H2,2H3,(H2,10,11)
InChIKeyZTDDFVVUZMPFTG-UHFFFAOYSA-N
MW184.31 g/mol
LogP1.82
Rot. Bonds2

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

3-(2-methylprop-2-enyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine (PubChem CID 18721722) has the molecular formula C9H16N2S and a molecular weight of 184.31 g/mol. Its IUPAC name is 3-(2-methylprop-2-enyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine.

Molecular Properties

Compound Name3-(2-methylprop-2-enyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine
PubChem CID18721722
Molecular FormulaC9H16N2S
Molecular Weight184.31 g/mol
Exact Mass184.10
IUPAC Name3-(2-methylprop-2-enyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine
SMILESC=C(C)CC1CSCCC(N)=N1
InChIInChI=1S/C9H16N2S/c1-7(2)5-8-6-12-4-3-9(10)11-8/h8H,1,3-6H2,2H3,(H2,10,11)
InChIKeyZTDDFVVUZMPFTG-UHFFFAOYSA-N
XLogP1.82
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.31
LogP ≤ 51.82
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?
The IUPAC name of 3-(2-methylprop-2-enyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine (CID 18721722) is 3-(2-methylprop-2-enyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine.
What is the SMILES notation for 3-(2-methylprop-2-enyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine?
The canonical SMILES for 3-(2-methylprop-2-enyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine is C=C(C)CC1CSCCC(N)=N1.
What is the InChIKey of 3-(2-methylprop-2-enyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine?
The InChIKey is ZTDDFVVUZMPFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2S/c1-7(2)5-8-6-12-4-3-9(10)11-8/h8H,1,3-6H2,2H3,(H2,10,11).
What are the key properties of 3-(2-methylprop-2-enyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine?
3-(2-methylprop-2-enyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine has a molecular weight of 184.31 g/mol, XLogP of 1.82, 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 is sourced from PubChem (CID 18721722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).