2-(1,4-diazepan-1-yl)-4,5-dihydro-1,3-thiazole

C8H15N3S — CID 112708516

IUPAC2-(1,4-diazepan-1-yl)-4,5-dihydro-1,3-thiazole
SMILESC1CNCCN(C2=NCCS2)C1
InChIInChI=1S/C8H15N3S/c1-2-9-3-6-11(5-1)8-10-4-7-12-8/h9H,1-7H2
InChIKeyGABBGFAIYQCXBI-UHFFFAOYSA-N
MW185.30 g/mol
LogP0.38
Rot. Bonds

About 2-(1,4-diazepan-1-yl)-4,5-dihydro-1,3-thiazole

2-(1,4-diazepan-1-yl)-4,5-dihydro-1,3-thiazole (PubChem CID 112708516) has the molecular formula C8H15N3S and a molecular weight of 185.30 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-4,5-dihydro-1,3-thiazole.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-4,5-dihydro-1,3-thiazole
PubChem CID112708516
Molecular FormulaC8H15N3S
Molecular Weight185.30 g/mol
Exact Mass185.10
IUPAC Name2-(1,4-diazepan-1-yl)-4,5-dihydro-1,3-thiazole
SMILESC1CNCCN(C2=NCCS2)C1
InChIInChI=1S/C8H15N3S/c1-2-9-3-6-11(5-1)8-10-4-7-12-8/h9H,1-7H2
InChIKeyGABBGFAIYQCXBI-UHFFFAOYSA-N
XLogP0.38
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.30
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-4,5-dihydro-1,3-thiazole?
The IUPAC name of 2-(1,4-diazepan-1-yl)-4,5-dihydro-1,3-thiazole (CID 112708516) is 2-(1,4-diazepan-1-yl)-4,5-dihydro-1,3-thiazole.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-4,5-dihydro-1,3-thiazole?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-4,5-dihydro-1,3-thiazole is C1CNCCN(C2=NCCS2)C1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-4,5-dihydro-1,3-thiazole?
The InChIKey is GABBGFAIYQCXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3S/c1-2-9-3-6-11(5-1)8-10-4-7-12-8/h9H,1-7H2.
What are the key properties of 2-(1,4-diazepan-1-yl)-4,5-dihydro-1,3-thiazole?
2-(1,4-diazepan-1-yl)-4,5-dihydro-1,3-thiazole has a molecular weight of 185.30 g/mol, XLogP of 0.38, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-4,5-dihydro-1,3-thiazole is sourced from PubChem (CID 112708516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).