N-[5-(2,2-difluoropropylsulfinyl)-2,4-dimethylphenyl]-N'-methylpyridine-3-carboximidamide

C18H21F2N3OS — CID 134569835

IUPACN-[5-(2,2-difluoropropylsulfinyl)-2,4-dimethylphenyl]-N'-methylpyridine-3-carboximidamide
SMILESC/N=C(/Nc1cc(S(=O)CC(C)(F)F)c(C)cc1C)c1cccnc1
InChIInChI=1S/C18H21F2N3OS/c1-12-8-13(2)16(25(24)11-18(3,19)20)9-15(12)23-17(21-4)14-6-5-7-22-10-14/h5-10H,11H2,1-4H3,(H,21,23)
InChIKeyWWRUENCBEKKIRS-UHFFFAOYSA-N
MW365.45 g/mol
LogP3.95
Rot. Bonds5

About N-[5-(2,2-difluoropropylsulfinyl)-2,4-dimethylphenyl]-N'-methylpyridine-3-carboximidamide

N-[5-(2,2-difluoropropylsulfinyl)-2,4-dimethylphenyl]-N'-methylpyridine-3-carboximidamide (PubChem CID 134569835) has the molecular formula C18H21F2N3OS and a molecular weight of 365.45 g/mol. Its IUPAC name is N-[5-(2,2-difluoropropylsulfinyl)-2,4-dimethylphenyl]-N'-methylpyridine-3-carboximidamide.

Molecular Properties

Compound NameN-[5-(2,2-difluoropropylsulfinyl)-2,4-dimethylphenyl]-N'-methylpyridine-3-carboximidamide
PubChem CID134569835
Molecular FormulaC18H21F2N3OS
Molecular Weight365.45 g/mol
Exact Mass365.14
IUPAC NameN-[5-(2,2-difluoropropylsulfinyl)-2,4-dimethylphenyl]-N'-methylpyridine-3-carboximidamide
SMILESC/N=C(/Nc1cc(S(=O)CC(C)(F)F)c(C)cc1C)c1cccnc1
InChIInChI=1S/C18H21F2N3OS/c1-12-8-13(2)16(25(24)11-18(3,19)20)9-15(12)23-17(21-4)14-6-5-7-22-10-14/h5-10H,11H2,1-4H3,(H,21,23)
InChIKeyWWRUENCBEKKIRS-UHFFFAOYSA-N
XLogP3.95
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(4-iodo-2,5-dimethylphenyl)pyridine-3-carboxamide
CID 2209331
2-methyl-1-N-[2-(1-pyridin-3-ylethenylamino)ethyl]benzene-1,4-diamine
CID 166820906
N-[2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]ethyl]pyridine-3-carboxamide
CID 110964693
N-[2-(2,4-dimethylanilino)-2-oxoethyl]pyridine-3-carboxamide
CID 110705466
3,3,3-trifluoro-2,2-dimethyl-1-pyridin-3-ylpropan-1-one
CID 174395736
(NE,R)-2-methyl-N-(1-pyridin-3-ylethylidene)propane-2-sulfinamide
CID 53247809
N-(2-tert-butylphenyl)pyridine-3-carboxamide
CID 1244993
2-(4-tert-butyl-2,6-dimethylphenyl)-1-pyridin-3-ylethanone
CID 60924746
N-(4-bromo-3,5-dimethylphenyl)pyridine-3-carboxamide
CID 106491097
ethyl 2-(pyridine-3-carbonylamino)pyridine-4-carboxylate
CID 108755424
N-[2-[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111846517
N-(3-benzamido-4-methylphenyl)pyridine-3-carboxamide
CID 6486649

Frequently Asked Questions

What is the IUPAC name of N-[5-(2,2-difluoropropylsulfinyl)-2,4-dimethylphenyl]-N'-methylpyridine-3-carboximidamide?
The IUPAC name of N-[5-(2,2-difluoropropylsulfinyl)-2,4-dimethylphenyl]-N'-methylpyridine-3-carboximidamide (CID 134569835) is N-[5-(2,2-difluoropropylsulfinyl)-2,4-dimethylphenyl]-N'-methylpyridine-3-carboximidamide.
What is the SMILES notation for N-[5-(2,2-difluoropropylsulfinyl)-2,4-dimethylphenyl]-N'-methylpyridine-3-carboximidamide?
The canonical SMILES for N-[5-(2,2-difluoropropylsulfinyl)-2,4-dimethylphenyl]-N'-methylpyridine-3-carboximidamide is C/N=C(/Nc1cc(S(=O)CC(C)(F)F)c(C)cc1C)c1cccnc1.
What is the InChIKey of N-[5-(2,2-difluoropropylsulfinyl)-2,4-dimethylphenyl]-N'-methylpyridine-3-carboximidamide?
The InChIKey is WWRUENCBEKKIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3OS/c1-12-8-13(2)16(25(24)11-18(3,19)20)9-15(12)23-17(21-4)14-6-5-7-22-10-14/h5-10H,11H2,1-4H3,(H,21,23).
What are the key properties of N-[5-(2,2-difluoropropylsulfinyl)-2,4-dimethylphenyl]-N'-methylpyridine-3-carboximidamide?
N-[5-(2,2-difluoropropylsulfinyl)-2,4-dimethylphenyl]-N'-methylpyridine-3-carboximidamide has a molecular weight of 365.45 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,2-difluoropropylsulfinyl)-2,4-dimethylphenyl]-N'-methylpyridine-3-carboximidamide is sourced from PubChem (CID 134569835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).