N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide

C17H31N5S — CID 109489375

IUPACN-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
SMILESC/N=C(\NCC(C)Cn1nc(C)cc1C)N1CCSC(C)(C)C1
InChIInChI=1S/C17H31N5S/c1-13(11-22-15(3)9-14(2)20-22)10-19-16(18-6)21-7-8-23-17(4,5)12-21/h9,13H,7-8,10-12H2,1-6H3,(H,18,19)
InChIKeyXKYZXWNHADHFOJ-UHFFFAOYSA-N
MW337.54 g/mol
LogP2.54
Rot. Bonds4

About N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide

N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide (PubChem CID 109489375) has the molecular formula C17H31N5S and a molecular weight of 337.54 g/mol. Its IUPAC name is N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
PubChem CID109489375
Molecular FormulaC17H31N5S
Molecular Weight337.54 g/mol
Exact Mass337.23
IUPAC NameN-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
SMILESC/N=C(\NCC(C)Cn1nc(C)cc1C)N1CCSC(C)(C)C1
InChIInChI=1S/C17H31N5S/c1-13(11-22-15(3)9-14(2)20-22)10-19-16(18-6)21-7-8-23-17(4,5)12-21/h9,13H,7-8,10-12H2,1-6H3,(H,18,19)
InChIKeyXKYZXWNHADHFOJ-UHFFFAOYSA-N
XLogP2.54
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.54
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111210052
N-[2-(diethylamino)propyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
CID 109489849
N'-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111738889
N',2,2-trimethyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109489924
N',2,2-trimethyl-N-[(4-methylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109489910
N',2,2-trimethyl-N-[2-(4-methylpiperazin-1-yl)propyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109489262
N-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-4-hydroxythiane-4-carboxamide
CID 97329970
N-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]morpholine-4-carboxamide
CID 94031608
N',2,2-trimethyl-N-(3-methyl-2-morpholin-4-ylbutyl)thiomorpholine-4-carboximidamide
CID 109489077
N',2,2-trimethyl-N-[(2,4,5-trimethoxyphenyl)methyl]thiomorpholine-4-carboximidamide
CID 109487913
N',2,2-trimethyl-N-[2-(6-methyl-3-pyridinyl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109488834
N-benzyl-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488258

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide?
The IUPAC name of N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide (CID 109489375) is N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide.
What is the SMILES notation for N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide?
The canonical SMILES for N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide is C/N=C(\NCC(C)Cn1nc(C)cc1C)N1CCSC(C)(C)C1.
What is the InChIKey of N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide?
The InChIKey is XKYZXWNHADHFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5S/c1-13(11-22-15(3)9-14(2)20-22)10-19-16(18-6)21-7-8-23-17(4,5)12-21/h9,13H,7-8,10-12H2,1-6H3,(H,18,19).
What are the key properties of N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide?
N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide has a molecular weight of 337.54 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide is sourced from PubChem (CID 109489375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).