N-(2-aminoethyl)-6-[(2,5-difluorophenyl)-(4-methylphenyl)sulfonylmethyl]pyridine-3-carbothioamide

C22H21F2N3O2S2 — CID 142980731

IUPACN-(2-aminoethyl)-6-[(2,5-difluorophenyl)-(4-methylphenyl)sulfonylmethyl]pyridine-3-carbothioamide
SMILESCc1ccc(S(=O)(=O)C(c2ccc(C(=S)NCCN)cn2)c2cc(F)ccc2F)cc1
InChIInChI=1S/C22H21F2N3O2S2/c1-14-2-6-17(7-3-14)31(28,29)21(18-12-16(23)5-8-19(18)24)20-9-4-15(13-27-20)22(30)26-11-10-25/h2-9,12-13,21H,10-11,25H2,1H3,(H,26,30)
InChIKeyIVAANCLJEASNPS-UHFFFAOYSA-N
MW461.56 g/mol
LogP3.46
Rot. Bonds7

About N-(2-aminoethyl)-6-[(2,5-difluorophenyl)-(4-methylphenyl)sulfonylmethyl]pyridine-3-carbothioamide

N-(2-aminoethyl)-6-[(2,5-difluorophenyl)-(4-methylphenyl)sulfonylmethyl]pyridine-3-carbothioamide (PubChem CID 142980731) has the molecular formula C22H21F2N3O2S2 and a molecular weight of 461.56 g/mol. Its IUPAC name is N-(2-aminoethyl)-6-[(2,5-difluorophenyl)-(4-methylphenyl)sulfonylmethyl]pyridine-3-carbothioamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-6-[(2,5-difluorophenyl)-(4-methylphenyl)sulfonylmethyl]pyridine-3-carbothioamide
PubChem CID142980731
Molecular FormulaC22H21F2N3O2S2
Molecular Weight461.56 g/mol
Exact Mass461.10
IUPAC NameN-(2-aminoethyl)-6-[(2,5-difluorophenyl)-(4-methylphenyl)sulfonylmethyl]pyridine-3-carbothioamide
SMILESCc1ccc(S(=O)(=O)C(c2ccc(C(=S)NCCN)cn2)c2cc(F)ccc2F)cc1
InChIInChI=1S/C22H21F2N3O2S2/c1-14-2-6-17(7-3-14)31(28,29)21(18-12-16(23)5-8-19(18)24)20-9-4-15(13-27-20)22(30)26-11-10-25/h2-9,12-13,21H,10-11,25H2,1H3,(H,26,30)
InChIKeyIVAANCLJEASNPS-UHFFFAOYSA-N
XLogP3.46
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]pyridine-3-carbothioyl]amino]ethyl]carbamate
CID 23114568
2-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-5-methylpyridine
CID 23114561
N-[2-[[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]carbamate
CID 23114844
6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-N-methylsulfanylpyridine-3-carboxamide
CID 174500756
2-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-5-[(dimethylsulfamoylamino)methyl]pyridine
CID 59750939
2-[2-[[4-[(2,5-difluorophenyl)-(4-methylphenyl)sulfonylmethyl]-5-methyl-2-pyridinyl]amino]ethoxy]ethanol
CID 142980725
2-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-5-(piperidin-1-ylmethyl)pyridine
CID 23114800
1-[5-[(2,5-difluorophenyl)-(4-fluorophenyl)sulfonylmethyl]-4-methyl-2-pyridinyl]-2-methylhex-5-en-1-one
CID 163732417
propyl N-[4-(2,5-difluorophenyl)-4-(4-methylphenyl)sulfonylbutyl]carbamate
CID 154539353
ethyl 2-[[5-chloro-3-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]sulfamoyl]acetate
CID 140509497
ethyl 2-[[5-chloro-4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]sulfamoyl]acetate
CID 58734245
1,4-difluoro-2-[1-(4-methylphenyl)sulfonyl-5-methylsulfonylpentyl]benzene
CID 59750767

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-6-[(2,5-difluorophenyl)-(4-methylphenyl)sulfonylmethyl]pyridine-3-carbothioamide?
The IUPAC name of N-(2-aminoethyl)-6-[(2,5-difluorophenyl)-(4-methylphenyl)sulfonylmethyl]pyridine-3-carbothioamide (CID 142980731) is N-(2-aminoethyl)-6-[(2,5-difluorophenyl)-(4-methylphenyl)sulfonylmethyl]pyridine-3-carbothioamide.
What is the SMILES notation for N-(2-aminoethyl)-6-[(2,5-difluorophenyl)-(4-methylphenyl)sulfonylmethyl]pyridine-3-carbothioamide?
The canonical SMILES for N-(2-aminoethyl)-6-[(2,5-difluorophenyl)-(4-methylphenyl)sulfonylmethyl]pyridine-3-carbothioamide is Cc1ccc(S(=O)(=O)C(c2ccc(C(=S)NCCN)cn2)c2cc(F)ccc2F)cc1.
What is the InChIKey of N-(2-aminoethyl)-6-[(2,5-difluorophenyl)-(4-methylphenyl)sulfonylmethyl]pyridine-3-carbothioamide?
The InChIKey is IVAANCLJEASNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O2S2/c1-14-2-6-17(7-3-14)31(28,29)21(18-12-16(23)5-8-19(18)24)20-9-4-15(13-27-20)22(30)26-11-10-25/h2-9,12-13,21H,10-11,25H2,1H3,(H,26,30).
What are the key properties of N-(2-aminoethyl)-6-[(2,5-difluorophenyl)-(4-methylphenyl)sulfonylmethyl]pyridine-3-carbothioamide?
N-(2-aminoethyl)-6-[(2,5-difluorophenyl)-(4-methylphenyl)sulfonylmethyl]pyridine-3-carbothioamide has a molecular weight of 461.56 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-6-[(2,5-difluorophenyl)-(4-methylphenyl)sulfonylmethyl]pyridine-3-carbothioamide is sourced from PubChem (CID 142980731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).