3-cyclopropyl-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-1,2,4-thiadiazol-5-amine

C12H20N4O2S2 — CID 133434429

IUPAC3-cyclopropyl-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-1,2,4-thiadiazol-5-amine
SMILESO=S1(=O)CCN(CCCNc2nc(C3CC3)ns2)CC1
InChIInChI=1S/C12H20N4O2S2/c17-20(18)8-6-16(7-9-20)5-1-4-13-12-14-11(15-19-12)10-2-3-10/h10H,1-9H2,(H,13,14,15)
InChIKeyHPIHMEHEUHHRCD-UHFFFAOYSA-N
MW316.45 g/mol
LogP0.95
Rot. Bonds6

About 3-cyclopropyl-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-1,2,4-thiadiazol-5-amine

3-cyclopropyl-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-1,2,4-thiadiazol-5-amine (PubChem CID 133434429) has the molecular formula C12H20N4O2S2 and a molecular weight of 316.45 g/mol. Its IUPAC name is 3-cyclopropyl-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-cyclopropyl-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-1,2,4-thiadiazol-5-amine
PubChem CID133434429
Molecular FormulaC12H20N4O2S2
Molecular Weight316.45 g/mol
Exact Mass316.10
IUPAC Name3-cyclopropyl-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-1,2,4-thiadiazol-5-amine
SMILESO=S1(=O)CCN(CCCNc2nc(C3CC3)ns2)CC1
InChIInChI=1S/C12H20N4O2S2/c17-20(18)8-6-16(7-9-20)5-1-4-13-12-14-11(15-19-12)10-2-3-10/h10H,1-9H2,(H,13,14,15)
InChIKeyHPIHMEHEUHHRCD-UHFFFAOYSA-N
XLogP0.95
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-cyclopropyl-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-1,2,4-thiadiazol-5-amine (CID 133434429) is 3-cyclopropyl-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-cyclopropyl-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-cyclopropyl-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-1,2,4-thiadiazol-5-amine is O=S1(=O)CCN(CCCNc2nc(C3CC3)ns2)CC1.
What is the InChIKey of 3-cyclopropyl-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-1,2,4-thiadiazol-5-amine?
The InChIKey is HPIHMEHEUHHRCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2S2/c17-20(18)8-6-16(7-9-20)5-1-4-13-12-14-11(15-19-12)10-2-3-10/h10H,1-9H2,(H,13,14,15).
What are the key properties of 3-cyclopropyl-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-1,2,4-thiadiazol-5-amine?
3-cyclopropyl-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-1,2,4-thiadiazol-5-amine has a molecular weight of 316.45 g/mol, XLogP of 0.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 133434429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).