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

C7H14N2S — CID 18721724

IUPAC3-ethyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine
SMILESCCC1CSCCC(N)=N1
InChIInChI=1S/C7H14N2S/c1-2-6-5-10-4-3-7(8)9-6/h6H,2-5H2,1H3,(H2,8,9)
InChIKeyBJFMNSRYUNDINA-UHFFFAOYSA-N
MW158.27 g/mol
LogP1.26
Rot. Bonds1

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

3-ethyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine (PubChem CID 18721724) has the molecular formula C7H14N2S and a molecular weight of 158.27 g/mol. Its IUPAC name is 3-ethyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine.

Molecular Properties

Compound Name3-ethyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine
PubChem CID18721724
Molecular FormulaC7H14N2S
Molecular Weight158.27 g/mol
Exact Mass158.09
IUPAC Name3-ethyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine
SMILESCCC1CSCCC(N)=N1
InChIInChI=1S/C7H14N2S/c1-2-6-5-10-4-3-7(8)9-6/h6H,2-5H2,1H3,(H2,8,9)
InChIKeyBJFMNSRYUNDINA-UHFFFAOYSA-N
XLogP1.26
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.27
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine?
The IUPAC name of 3-ethyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine (CID 18721724) is 3-ethyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine.
What is the SMILES notation for 3-ethyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine?
The canonical SMILES for 3-ethyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine is CCC1CSCCC(N)=N1.
What is the InChIKey of 3-ethyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine?
The InChIKey is BJFMNSRYUNDINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2S/c1-2-6-5-10-4-3-7(8)9-6/h6H,2-5H2,1H3,(H2,8,9).
What are the key properties of 3-ethyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine?
3-ethyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine has a molecular weight of 158.27 g/mol, XLogP of 1.26, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2,3,6,7-tetrahydro-1,4-thiazepin-5-amine is sourced from PubChem (CID 18721724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).