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

C17H24N6O3S — CID 19106560

IUPAC2-(5-amino-3-morpholin-4-yl-1,2,4-triazol-1-yl)-3-(3,4-dimethoxyphenyl)propanethioamide
SMILESCOc1ccc(CC(C(N)=S)n2nc(N3CCOCC3)nc2N)cc1OC
InChIInChI=1S/C17H24N6O3S/c1-24-13-4-3-11(10-14(13)25-2)9-12(15(18)27)23-16(19)20-17(21-23)22-5-7-26-8-6-22/h3-4,10,12H,5-9H2,1-2H3,(H2,18,27)(H2,19,20,21)
InChIKeyGHHDDZBHVUHAFX-UHFFFAOYSA-N
MW392.49 g/mol
LogP0.78
Rot. Bonds7

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

2-(5-amino-3-morpholin-4-yl-1,2,4-triazol-1-yl)-3-(3,4-dimethoxyphenyl)propanethioamide (PubChem CID 19106560) has the molecular formula C17H24N6O3S and a molecular weight of 392.49 g/mol. Its IUPAC name is 2-(5-amino-3-morpholin-4-yl-1,2,4-triazol-1-yl)-3-(3,4-dimethoxyphenyl)propanethioamide.

Molecular Properties

Compound Name2-(5-amino-3-morpholin-4-yl-1,2,4-triazol-1-yl)-3-(3,4-dimethoxyphenyl)propanethioamide
PubChem CID19106560
Molecular FormulaC17H24N6O3S
Molecular Weight392.49 g/mol
Exact Mass392.16
IUPAC Name2-(5-amino-3-morpholin-4-yl-1,2,4-triazol-1-yl)-3-(3,4-dimethoxyphenyl)propanethioamide
SMILESCOc1ccc(CC(C(N)=S)n2nc(N3CCOCC3)nc2N)cc1OC
InChIInChI=1S/C17H24N6O3S/c1-24-13-4-3-11(10-14(13)25-2)9-12(15(18)27)23-16(19)20-17(21-23)22-5-7-26-8-6-22/h3-4,10,12H,5-9H2,1-2H3,(H2,18,27)(H2,19,20,21)
InChIKeyGHHDDZBHVUHAFX-UHFFFAOYSA-N
XLogP0.78
TPSA113.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-(5-amino-3-morpholin-4-yl-1,2,4-triazol-1-yl)-3-methoxypropanethioamide
CID 19106565
N-[(2R)-1-(3,4-dimethoxyphenyl)propan-2-yl]morpholin-4-amine
CID 30983005
1-[(3,4-dimethoxyphenyl)methyl]-3-(2-morpholin-4-ylethyl)thiourea
CID 2400156
5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-2-methoxybenzamide
CID 118728549
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2-morpholin-4-ylpyrimidine-5-carboxamide
CID 66505704
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)sulfanyl]acetamide
CID 2983601
1-[(3,4-dimethoxyphenyl)methoxy]-3-morpholin-4-ylpropan-2-ol
CID 2769761
13-(4-ethyl-2-methoxyphenyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane
CID 88931619
4-[(2S)-1-(3,4-dimethoxyphenyl)propan-2-yl]thiomorpholine
CID 30982621
1-(3,4-dimethoxyphenyl)-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]methanamine
CID 38048685
[2-methoxy-5-[(5-morpholin-4-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methyl]phenyl]methanol
CID 110212933
methyl 2-amino-3-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]propanoate
CID 170884349

Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-3-morpholin-4-yl-1,2,4-triazol-1-yl)-3-(3,4-dimethoxyphenyl)propanethioamide?
The IUPAC name of 2-(5-amino-3-morpholin-4-yl-1,2,4-triazol-1-yl)-3-(3,4-dimethoxyphenyl)propanethioamide (CID 19106560) is 2-(5-amino-3-morpholin-4-yl-1,2,4-triazol-1-yl)-3-(3,4-dimethoxyphenyl)propanethioamide.
What is the SMILES notation for 2-(5-amino-3-morpholin-4-yl-1,2,4-triazol-1-yl)-3-(3,4-dimethoxyphenyl)propanethioamide?
The canonical SMILES for 2-(5-amino-3-morpholin-4-yl-1,2,4-triazol-1-yl)-3-(3,4-dimethoxyphenyl)propanethioamide is COc1ccc(CC(C(N)=S)n2nc(N3CCOCC3)nc2N)cc1OC.
What is the InChIKey of 2-(5-amino-3-morpholin-4-yl-1,2,4-triazol-1-yl)-3-(3,4-dimethoxyphenyl)propanethioamide?
The InChIKey is GHHDDZBHVUHAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O3S/c1-24-13-4-3-11(10-14(13)25-2)9-12(15(18)27)23-16(19)20-17(21-23)22-5-7-26-8-6-22/h3-4,10,12H,5-9H2,1-2H3,(H2,18,27)(H2,19,20,21).
What are the key properties of 2-(5-amino-3-morpholin-4-yl-1,2,4-triazol-1-yl)-3-(3,4-dimethoxyphenyl)propanethioamide?
2-(5-amino-3-morpholin-4-yl-1,2,4-triazol-1-yl)-3-(3,4-dimethoxyphenyl)propanethioamide has a molecular weight of 392.49 g/mol, XLogP of 0.78, 7 rotatable bonds, 2 hydrogen bond donors, and 9 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-(3,4-dimethoxyphenyl)propanethioamide is sourced from PubChem (CID 19106560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).