2-(2-methoxypropylamino)-4,6-dimethylpyridine-3-carbothioamide

C12H19N3OS — CID 102698288

IUPAC2-(2-methoxypropylamino)-4,6-dimethylpyridine-3-carbothioamide
SMILESCOC(C)CNc1nc(C)cc(C)c1C(N)=S
InChIInChI=1S/C12H19N3OS/c1-7-5-8(2)15-12(10(7)11(13)17)14-6-9(3)16-4/h5,9H,6H2,1-4H3,(H2,13,17)(H,14,15)
InChIKeyBCAAIUDQNMFLCT-UHFFFAOYSA-N
MW253.37 g/mol
LogP1.78
Rot. Bonds5

About 2-(2-methoxypropylamino)-4,6-dimethylpyridine-3-carbothioamide

2-(2-methoxypropylamino)-4,6-dimethylpyridine-3-carbothioamide (PubChem CID 102698288) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is 2-(2-methoxypropylamino)-4,6-dimethylpyridine-3-carbothioamide.

Molecular Properties

Compound Name2-(2-methoxypropylamino)-4,6-dimethylpyridine-3-carbothioamide
PubChem CID102698288
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC Name2-(2-methoxypropylamino)-4,6-dimethylpyridine-3-carbothioamide
SMILESCOC(C)CNc1nc(C)cc(C)c1C(N)=S
InChIInChI=1S/C12H19N3OS/c1-7-5-8(2)15-12(10(7)11(13)17)14-6-9(3)16-4/h5,9H,6H2,1-4H3,(H2,13,17)(H,14,15)
InChIKeyBCAAIUDQNMFLCT-UHFFFAOYSA-N
XLogP1.78
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 51.78
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

methyl 3-[(3-carbamothioyl-4,6-dimethyl-2-pyridinyl)amino]propanoate
CID 61295387
N-(2-methoxypropyl)-4,6-dimethyl-3-[(2-methylpropylamino)methyl]pyridin-2-amine
CID 102700817
2-[1-(dimethylamino)propan-2-ylamino]-4,6-dimethylpyridine-3-carbothioamide
CID 82939682
2-[2-(methanesulfonamido)ethylamino]-4,6-dimethylpyridine-3-carbothioamide
CID 61176710
4,6-dimethyl-2-[(5-methylthiophen-2-yl)methylamino]pyridine-3-carbothioamide
CID 62056556
4,6-dimethyl-2-[(3-methylcyclopentyl)methylamino]pyridine-3-carbothioamide
CID 107413442
3-[(3-carbamothioyl-4,6-dimethyl-2-pyridinyl)amino]-3-methylbutanamide
CID 106096792
4,6-dimethyl-2-[(1-methylpyrazol-3-yl)methylamino]pyridine-3-carbothioamide
CID 82873632
2-[(3-carbamothioyl-4,6-dimethyl-2-pyridinyl)amino]-N-cyclopropylacetamide
CID 61177490
2-[(1,4-dimethylpiperidin-4-yl)methylamino]-4,6-dimethylpyridine-3-carbothioamide
CID 107164116
4,6-dimethyl-2-[2-(1,2,4-oxadiazol-5-yl)ethylamino]pyridine-3-carbothioamide
CID 106399717
2-(4-chloro-3-methoxyanilino)-4,6-dimethylpyridine-3-carbothioamide
CID 107621979

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxypropylamino)-4,6-dimethylpyridine-3-carbothioamide?
The IUPAC name of 2-(2-methoxypropylamino)-4,6-dimethylpyridine-3-carbothioamide (CID 102698288) is 2-(2-methoxypropylamino)-4,6-dimethylpyridine-3-carbothioamide.
What is the SMILES notation for 2-(2-methoxypropylamino)-4,6-dimethylpyridine-3-carbothioamide?
The canonical SMILES for 2-(2-methoxypropylamino)-4,6-dimethylpyridine-3-carbothioamide is COC(C)CNc1nc(C)cc(C)c1C(N)=S.
What is the InChIKey of 2-(2-methoxypropylamino)-4,6-dimethylpyridine-3-carbothioamide?
The InChIKey is BCAAIUDQNMFLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS/c1-7-5-8(2)15-12(10(7)11(13)17)14-6-9(3)16-4/h5,9H,6H2,1-4H3,(H2,13,17)(H,14,15).
What are the key properties of 2-(2-methoxypropylamino)-4,6-dimethylpyridine-3-carbothioamide?
2-(2-methoxypropylamino)-4,6-dimethylpyridine-3-carbothioamide has a molecular weight of 253.37 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxypropylamino)-4,6-dimethylpyridine-3-carbothioamide is sourced from PubChem (CID 102698288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).