5-(1,4-thiazepan-4-yl)-1,2,4-thiadiazol-3-amine

C7H12N4S2 — CID 66280126

IUPAC5-(1,4-thiazepan-4-yl)-1,2,4-thiadiazol-3-amine
SMILESNc1nsc(N2CCCSCC2)n1
InChIInChI=1S/C7H12N4S2/c8-6-9-7(13-10-6)11-2-1-4-12-5-3-11/h1-5H2,(H2,8,10)
InChIKeyLCQOAYIIRKTCBU-UHFFFAOYSA-N
MW216.33 g/mol
LogP1.06
Rot. Bonds1

About 5-(1,4-thiazepan-4-yl)-1,2,4-thiadiazol-3-amine

5-(1,4-thiazepan-4-yl)-1,2,4-thiadiazol-3-amine (PubChem CID 66280126) has the molecular formula C7H12N4S2 and a molecular weight of 216.33 g/mol. Its IUPAC name is 5-(1,4-thiazepan-4-yl)-1,2,4-thiadiazol-3-amine.

Molecular Properties

Compound Name5-(1,4-thiazepan-4-yl)-1,2,4-thiadiazol-3-amine
PubChem CID66280126
Molecular FormulaC7H12N4S2
Molecular Weight216.33 g/mol
Exact Mass216.05
IUPAC Name5-(1,4-thiazepan-4-yl)-1,2,4-thiadiazol-3-amine
SMILESNc1nsc(N2CCCSCC2)n1
InChIInChI=1S/C7H12N4S2/c8-6-9-7(13-10-6)11-2-1-4-12-5-3-11/h1-5H2,(H2,8,10)
InChIKeyLCQOAYIIRKTCBU-UHFFFAOYSA-N
XLogP1.06
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.33
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(1,4-thiazepan-4-yl)-1,2,4-thiadiazol-3-amine?
The IUPAC name of 5-(1,4-thiazepan-4-yl)-1,2,4-thiadiazol-3-amine (CID 66280126) is 5-(1,4-thiazepan-4-yl)-1,2,4-thiadiazol-3-amine.
What is the SMILES notation for 5-(1,4-thiazepan-4-yl)-1,2,4-thiadiazol-3-amine?
The canonical SMILES for 5-(1,4-thiazepan-4-yl)-1,2,4-thiadiazol-3-amine is Nc1nsc(N2CCCSCC2)n1.
What is the InChIKey of 5-(1,4-thiazepan-4-yl)-1,2,4-thiadiazol-3-amine?
The InChIKey is LCQOAYIIRKTCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4S2/c8-6-9-7(13-10-6)11-2-1-4-12-5-3-11/h1-5H2,(H2,8,10).
What are the key properties of 5-(1,4-thiazepan-4-yl)-1,2,4-thiadiazol-3-amine?
5-(1,4-thiazepan-4-yl)-1,2,4-thiadiazol-3-amine has a molecular weight of 216.33 g/mol, XLogP of 1.06, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,4-thiazepan-4-yl)-1,2,4-thiadiazol-3-amine is sourced from PubChem (CID 66280126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).