2-(5-amino-3-morpholin-4-yl-1,2,4-triazol-1-yl)-3-methoxypropanethioamide

C10H18N6O2S — CID 19106565

IUPAC2-(5-amino-3-morpholin-4-yl-1,2,4-triazol-1-yl)-3-methoxypropanethioamide
SMILESCOCC(C(N)=S)n1nc(N2CCOCC2)nc1N
InChIInChI=1S/C10H18N6O2S/c1-17-6-7(8(11)19)16-9(12)13-10(14-16)15-2-4-18-5-3-15/h7H,2-6H2,1H3,(H2,11,19)(H2,12,13,14)
InChIKeyUXVOXOABAPUGCR-UHFFFAOYSA-N
MW286.36 g/mol
LogP-0.83
Rot. Bonds5

About 2-(5-amino-3-morpholin-4-yl-1,2,4-triazol-1-yl)-3-methoxypropanethioamide

2-(5-amino-3-morpholin-4-yl-1,2,4-triazol-1-yl)-3-methoxypropanethioamide (PubChem CID 19106565) has the molecular formula C10H18N6O2S and a molecular weight of 286.36 g/mol. Its IUPAC name is 2-(5-amino-3-morpholin-4-yl-1,2,4-triazol-1-yl)-3-methoxypropanethioamide.

Molecular Properties

Compound Name2-(5-amino-3-morpholin-4-yl-1,2,4-triazol-1-yl)-3-methoxypropanethioamide
PubChem CID19106565
Molecular FormulaC10H18N6O2S
Molecular Weight286.36 g/mol
Exact Mass286.12
IUPAC Name2-(5-amino-3-morpholin-4-yl-1,2,4-triazol-1-yl)-3-methoxypropanethioamide
SMILESCOCC(C(N)=S)n1nc(N2CCOCC2)nc1N
InChIInChI=1S/C10H18N6O2S/c1-17-6-7(8(11)19)16-9(12)13-10(14-16)15-2-4-18-5-3-15/h7H,2-6H2,1H3,(H2,11,19)(H2,12,13,14)
InChIKeyUXVOXOABAPUGCR-UHFFFAOYSA-N
XLogP-0.83
TPSA104.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 5-0.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-3-morpholin-4-yl-1,2,4-triazol-1-yl)-3-methoxypropanethioamide?
The IUPAC name of 2-(5-amino-3-morpholin-4-yl-1,2,4-triazol-1-yl)-3-methoxypropanethioamide (CID 19106565) is 2-(5-amino-3-morpholin-4-yl-1,2,4-triazol-1-yl)-3-methoxypropanethioamide.
What is the SMILES notation for 2-(5-amino-3-morpholin-4-yl-1,2,4-triazol-1-yl)-3-methoxypropanethioamide?
The canonical SMILES for 2-(5-amino-3-morpholin-4-yl-1,2,4-triazol-1-yl)-3-methoxypropanethioamide is COCC(C(N)=S)n1nc(N2CCOCC2)nc1N.
What is the InChIKey of 2-(5-amino-3-morpholin-4-yl-1,2,4-triazol-1-yl)-3-methoxypropanethioamide?
The InChIKey is UXVOXOABAPUGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N6O2S/c1-17-6-7(8(11)19)16-9(12)13-10(14-16)15-2-4-18-5-3-15/h7H,2-6H2,1H3,(H2,11,19)(H2,12,13,14).
What are the key properties of 2-(5-amino-3-morpholin-4-yl-1,2,4-triazol-1-yl)-3-methoxypropanethioamide?
2-(5-amino-3-morpholin-4-yl-1,2,4-triazol-1-yl)-3-methoxypropanethioamide has a molecular weight of 286.36 g/mol, XLogP of -0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-3-morpholin-4-yl-1,2,4-triazol-1-yl)-3-methoxypropanethioamide is sourced from PubChem (CID 19106565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).