3-butyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine

C9H18N2S — CID 22617750

IUPAC3-butyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine
SMILESCCCCC1CSCCC(N)=N1
InChIInChI=1S/C9H18N2S/c1-2-3-4-8-7-12-6-5-9(10)11-8/h8H,2-7H2,1H3,(H2,10,11)
InChIKeyFGUKFZPUKNZRSR-UHFFFAOYSA-N
MW186.32 g/mol
LogP2.04
Rot. Bonds3

About 3-butyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine

3-butyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine (PubChem CID 22617750) has the molecular formula C9H18N2S and a molecular weight of 186.32 g/mol. Its IUPAC name is 3-butyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine.

Molecular Properties

Compound Name3-butyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine
PubChem CID22617750
Molecular FormulaC9H18N2S
Molecular Weight186.32 g/mol
Exact Mass186.12
IUPAC Name3-butyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine
SMILESCCCCC1CSCCC(N)=N1
InChIInChI=1S/C9H18N2S/c1-2-3-4-8-7-12-6-5-9(10)11-8/h8H,2-7H2,1H3,(H2,10,11)
InChIKeyFGUKFZPUKNZRSR-UHFFFAOYSA-N
XLogP2.04
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.32
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-butyl-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 3-butyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine?
The IUPAC name of 3-butyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine (CID 22617750) is 3-butyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine.
What is the SMILES notation for 3-butyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine?
The canonical SMILES for 3-butyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine is CCCCC1CSCCC(N)=N1.
What is the InChIKey of 3-butyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine?
The InChIKey is FGUKFZPUKNZRSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2S/c1-2-3-4-8-7-12-6-5-9(10)11-8/h8H,2-7H2,1H3,(H2,10,11).
What are the key properties of 3-butyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine?
3-butyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine has a molecular weight of 186.32 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine is sourced from PubChem (CID 22617750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).