2,6-dimethyl-4-[(2-methyl-3-methylsulfanylpropyl)amino]pyridine-3-carbothioamide

C13H21N3S2 — CID 81053939

IUPAC2,6-dimethyl-4-[(2-methyl-3-methylsulfanylpropyl)amino]pyridine-3-carbothioamide
SMILESCSCC(C)CNc1cc(C)nc(C)c1C(N)=S
InChIInChI=1S/C13H21N3S2/c1-8(7-18-4)6-15-11-5-9(2)16-10(3)12(11)13(14)17/h5,8H,6-7H2,1-4H3,(H2,14,17)(H,15,16)
InChIKeyRDTIAZZTTTZTAV-UHFFFAOYSA-N
MW283.47 g/mol
LogP2.74
Rot. Bonds6

About 2,6-dimethyl-4-[(2-methyl-3-methylsulfanylpropyl)amino]pyridine-3-carbothioamide

2,6-dimethyl-4-[(2-methyl-3-methylsulfanylpropyl)amino]pyridine-3-carbothioamide (PubChem CID 81053939) has the molecular formula C13H21N3S2 and a molecular weight of 283.47 g/mol. Its IUPAC name is 2,6-dimethyl-4-[(2-methyl-3-methylsulfanylpropyl)amino]pyridine-3-carbothioamide.

Molecular Properties

Compound Name2,6-dimethyl-4-[(2-methyl-3-methylsulfanylpropyl)amino]pyridine-3-carbothioamide
PubChem CID81053939
Molecular FormulaC13H21N3S2
Molecular Weight283.47 g/mol
Exact Mass283.12
IUPAC Name2,6-dimethyl-4-[(2-methyl-3-methylsulfanylpropyl)amino]pyridine-3-carbothioamide
SMILESCSCC(C)CNc1cc(C)nc(C)c1C(N)=S
InChIInChI=1S/C13H21N3S2/c1-8(7-18-4)6-15-11-5-9(2)16-10(3)12(11)13(14)17/h5,8H,6-7H2,1-4H3,(H2,14,17)(H,15,16)
InChIKeyRDTIAZZTTTZTAV-UHFFFAOYSA-N
XLogP2.74
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.47
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,6-dimethyl-4-(2-methylbutylamino)pyridine-3-carbothioamide
CID 81054421
4-(2,3-dimethylbutylamino)-2,6-dimethylpyridine-3-carbothioamide
CID 81054632
2,6-dimethyl-4-(3-methylsulfanylpropylamino)pyridine-3-carbothioamide
CID 81053938
4-(ethylamino)-2,6-dimethylpyridine-3-carbothioamide
CID 81060050
2,6-dimethyl-4-(2-phenylpropylamino)pyridine-3-carbothioamide
CID 104591581
4-[2-(dimethylamino)ethylamino]-2,6-dimethylpyridine-3-carbothioamide
CID 81060049
5-methyl-2-[(2-methyl-3-methylsulfanylpropyl)amino]benzenecarbothioamide
CID 107929014
4-[(3-carbamoyl-2,6-dimethyl-4-pyridinyl)amino]-3-methylbutanoic acid
CID 81065938
2,6-dimethyl-4-(octylamino)pyridine-3-carbothioamide
CID 115568255
4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-2,6-dimethylpyridine-3-carbothioamide
CID 106372577
4-[(5-bromothiophen-2-yl)methylamino]-2,6-dimethylpyridine-3-carbothioamide
CID 81054915
4-[(3-hydroxy-2-methylpropyl)amino]-2,6-dimethylpyridine-3-carboxylic acid
CID 81053855

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-[(2-methyl-3-methylsulfanylpropyl)amino]pyridine-3-carbothioamide?
The IUPAC name of 2,6-dimethyl-4-[(2-methyl-3-methylsulfanylpropyl)amino]pyridine-3-carbothioamide (CID 81053939) is 2,6-dimethyl-4-[(2-methyl-3-methylsulfanylpropyl)amino]pyridine-3-carbothioamide.
What is the SMILES notation for 2,6-dimethyl-4-[(2-methyl-3-methylsulfanylpropyl)amino]pyridine-3-carbothioamide?
The canonical SMILES for 2,6-dimethyl-4-[(2-methyl-3-methylsulfanylpropyl)amino]pyridine-3-carbothioamide is CSCC(C)CNc1cc(C)nc(C)c1C(N)=S.
What is the InChIKey of 2,6-dimethyl-4-[(2-methyl-3-methylsulfanylpropyl)amino]pyridine-3-carbothioamide?
The InChIKey is RDTIAZZTTTZTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3S2/c1-8(7-18-4)6-15-11-5-9(2)16-10(3)12(11)13(14)17/h5,8H,6-7H2,1-4H3,(H2,14,17)(H,15,16).
What are the key properties of 2,6-dimethyl-4-[(2-methyl-3-methylsulfanylpropyl)amino]pyridine-3-carbothioamide?
2,6-dimethyl-4-[(2-methyl-3-methylsulfanylpropyl)amino]pyridine-3-carbothioamide has a molecular weight of 283.47 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-[(2-methyl-3-methylsulfanylpropyl)amino]pyridine-3-carbothioamide is sourced from PubChem (CID 81053939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).