N'-[(2-ethyl-1,2,4-triazol-3-yl)methyl]thiomorpholine-4-carboximidamide

C10H18N6S — CID 120663168

IUPACN'-[(2-ethyl-1,2,4-triazol-3-yl)methyl]thiomorpholine-4-carboximidamide
SMILESCCn1ncnc1C/N=C(\N)N1CCSCC1
InChIInChI=1S/C10H18N6S/c1-2-16-9(13-8-14-16)7-12-10(11)15-3-5-17-6-4-15/h8H,2-7H2,1H3,(H2,11,12)
InChIKeyFGMWYYWQMIOLNL-UHFFFAOYSA-N
MW254.36 g/mol
LogP0.16
Rot. Bonds3

About N'-[(2-ethyl-1,2,4-triazol-3-yl)methyl]thiomorpholine-4-carboximidamide

N'-[(2-ethyl-1,2,4-triazol-3-yl)methyl]thiomorpholine-4-carboximidamide (PubChem CID 120663168) has the molecular formula C10H18N6S and a molecular weight of 254.36 g/mol. Its IUPAC name is N'-[(2-ethyl-1,2,4-triazol-3-yl)methyl]thiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN'-[(2-ethyl-1,2,4-triazol-3-yl)methyl]thiomorpholine-4-carboximidamide
PubChem CID120663168
Molecular FormulaC10H18N6S
Molecular Weight254.36 g/mol
Exact Mass254.13
IUPAC NameN'-[(2-ethyl-1,2,4-triazol-3-yl)methyl]thiomorpholine-4-carboximidamide
SMILESCCn1ncnc1C/N=C(\N)N1CCSCC1
InChIInChI=1S/C10H18N6S/c1-2-16-9(13-8-14-16)7-12-10(11)15-3-5-17-6-4-15/h8H,2-7H2,1H3,(H2,11,12)
InChIKeyFGMWYYWQMIOLNL-UHFFFAOYSA-N
XLogP0.16
TPSA72.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.36
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-[(2-ethyl-1,2,4-triazol-3-yl)methyl]ethanimidamide
CID 130723743
N'-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylmorpholine-4-carboximidamide;hydroiodide
CID 120663185
N'-[(2-methyl-1,3-thiazol-5-yl)methyl]thiomorpholine-4-carboximidamide
CID 111078321
N'-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]morpholine-4-carboximidamide;hydroiodide
CID 120762698
N'-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 120762626
N'-[(2-ethylphenyl)methyl]thiomorpholine-4-carboximidamide
CID 111817688
N'-[(4-methylsulfanylphenyl)methyl]thiomorpholine-4-carboximidamide
CID 119120285
N'-[[6-(diethylamino)-3-pyridinyl]methyl]thiomorpholine-4-carboximidamide
CID 111048972
N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thiomorpholine-4-carboximidamide
CID 111031690
N'-[(6-propoxy-3-pyridinyl)methyl]thiomorpholine-4-carboximidamide
CID 111804494
N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]thiomorpholine-4-carboximidamide
CID 111066056
N'-[(4-hydroxy-3,5-dimethylphenyl)methyl]thiomorpholine-4-carboximidamide
CID 111067942

Frequently Asked Questions

What is the IUPAC name of N'-[(2-ethyl-1,2,4-triazol-3-yl)methyl]thiomorpholine-4-carboximidamide?
The IUPAC name of N'-[(2-ethyl-1,2,4-triazol-3-yl)methyl]thiomorpholine-4-carboximidamide (CID 120663168) is N'-[(2-ethyl-1,2,4-triazol-3-yl)methyl]thiomorpholine-4-carboximidamide.
What is the SMILES notation for N'-[(2-ethyl-1,2,4-triazol-3-yl)methyl]thiomorpholine-4-carboximidamide?
The canonical SMILES for N'-[(2-ethyl-1,2,4-triazol-3-yl)methyl]thiomorpholine-4-carboximidamide is CCn1ncnc1C/N=C(\N)N1CCSCC1.
What is the InChIKey of N'-[(2-ethyl-1,2,4-triazol-3-yl)methyl]thiomorpholine-4-carboximidamide?
The InChIKey is FGMWYYWQMIOLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N6S/c1-2-16-9(13-8-14-16)7-12-10(11)15-3-5-17-6-4-15/h8H,2-7H2,1H3,(H2,11,12).
What are the key properties of N'-[(2-ethyl-1,2,4-triazol-3-yl)methyl]thiomorpholine-4-carboximidamide?
N'-[(2-ethyl-1,2,4-triazol-3-yl)methyl]thiomorpholine-4-carboximidamide has a molecular weight of 254.36 g/mol, XLogP of 0.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2-ethyl-1,2,4-triazol-3-yl)methyl]thiomorpholine-4-carboximidamide is sourced from PubChem (CID 120663168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).