5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-morpholin-4-yl-1,2,4-triazole-1-carbothioamide

C17H24N6O3S — CID 15155387

IUPAC5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-morpholin-4-yl-1,2,4-triazole-1-carbothioamide
SMILESCOc1ccc(CCNC(=S)n2nc(N3CCOCC3)nc2N)cc1OC
InChIInChI=1S/C17H24N6O3S/c1-24-13-4-3-12(11-14(13)25-2)5-6-19-17(27)23-15(18)20-16(21-23)22-7-9-26-10-8-22/h3-4,11H,5-10H2,1-2H3,(H,19,27)(H2,18,20,21)
InChIKeyUDOIZEDUINELSI-UHFFFAOYSA-N
MW392.49 g/mol
LogP0.68
Rot. Bonds6

About 5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-morpholin-4-yl-1,2,4-triazole-1-carbothioamide

5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-morpholin-4-yl-1,2,4-triazole-1-carbothioamide (PubChem CID 15155387) has the molecular formula C17H24N6O3S and a molecular weight of 392.49 g/mol. Its IUPAC name is 5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-morpholin-4-yl-1,2,4-triazole-1-carbothioamide.

Molecular Properties

Compound Name5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-morpholin-4-yl-1,2,4-triazole-1-carbothioamide
PubChem CID15155387
Molecular FormulaC17H24N6O3S
Molecular Weight392.49 g/mol
Exact Mass392.16
IUPAC Name5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-morpholin-4-yl-1,2,4-triazole-1-carbothioamide
SMILESCOc1ccc(CCNC(=S)n2nc(N3CCOCC3)nc2N)cc1OC
InChIInChI=1S/C17H24N6O3S/c1-24-13-4-3-12(11-14(13)25-2)5-6-19-17(27)23-15(18)20-16(21-23)22-7-9-26-10-8-22/h3-4,11H,5-10H2,1-2H3,(H,19,27)(H2,18,20,21)
InChIKeyUDOIZEDUINELSI-UHFFFAOYSA-N
XLogP0.68
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-morpholin-4-yl-1,2,4-triazole-1-carbothioamide?
The IUPAC name of 5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-morpholin-4-yl-1,2,4-triazole-1-carbothioamide (CID 15155387) is 5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-morpholin-4-yl-1,2,4-triazole-1-carbothioamide.
What is the SMILES notation for 5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-morpholin-4-yl-1,2,4-triazole-1-carbothioamide?
The canonical SMILES for 5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-morpholin-4-yl-1,2,4-triazole-1-carbothioamide is COc1ccc(CCNC(=S)n2nc(N3CCOCC3)nc2N)cc1OC.
What is the InChIKey of 5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-morpholin-4-yl-1,2,4-triazole-1-carbothioamide?
The InChIKey is UDOIZEDUINELSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O3S/c1-24-13-4-3-12(11-14(13)25-2)5-6-19-17(27)23-15(18)20-16(21-23)22-7-9-26-10-8-22/h3-4,11H,5-10H2,1-2H3,(H,19,27)(H2,18,20,21).
What are the key properties of 5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-morpholin-4-yl-1,2,4-triazole-1-carbothioamide?
5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-morpholin-4-yl-1,2,4-triazole-1-carbothioamide has a molecular weight of 392.49 g/mol, XLogP of 0.68, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-morpholin-4-yl-1,2,4-triazole-1-carbothioamide is sourced from PubChem (CID 15155387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).