3-[(3-carbamothioyl-2,6-dimethyl-4-pyridinyl)amino]-3-methylbutanamide

C13H20N4OS — CID 106096783

IUPAC3-[(3-carbamothioyl-2,6-dimethyl-4-pyridinyl)amino]-3-methylbutanamide
SMILESCc1cc(NC(C)(C)CC(N)=O)c(C(N)=S)c(C)n1
InChIInChI=1S/C13H20N4OS/c1-7-5-9(11(12(15)19)8(2)16-7)17-13(3,4)6-10(14)18/h5H,6H2,1-4H3,(H2,14,18)(H2,15,19)(H,16,17)
InChIKeyBQDMTFRZGCFPKG-UHFFFAOYSA-N
MW280.40 g/mol
LogP1.40
Rot. Bonds5

About 3-[(3-carbamothioyl-2,6-dimethyl-4-pyridinyl)amino]-3-methylbutanamide

3-[(3-carbamothioyl-2,6-dimethyl-4-pyridinyl)amino]-3-methylbutanamide (PubChem CID 106096783) has the molecular formula C13H20N4OS and a molecular weight of 280.40 g/mol. Its IUPAC name is 3-[(3-carbamothioyl-2,6-dimethyl-4-pyridinyl)amino]-3-methylbutanamide.

Molecular Properties

Compound Name3-[(3-carbamothioyl-2,6-dimethyl-4-pyridinyl)amino]-3-methylbutanamide
PubChem CID106096783
Molecular FormulaC13H20N4OS
Molecular Weight280.40 g/mol
Exact Mass280.14
IUPAC Name3-[(3-carbamothioyl-2,6-dimethyl-4-pyridinyl)amino]-3-methylbutanamide
SMILESCc1cc(NC(C)(C)CC(N)=O)c(C(N)=S)c(C)n1
InChIInChI=1S/C13H20N4OS/c1-7-5-9(11(12(15)19)8(2)16-7)17-13(3,4)6-10(14)18/h5H,6H2,1-4H3,(H2,14,18)(H2,15,19)(H,16,17)
InChIKeyBQDMTFRZGCFPKG-UHFFFAOYSA-N
XLogP1.40
TPSA94.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 51.40
H-Bond Donors ≤ 53
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-methylpentan-2-ylamino)pyridine-3-carbothioamide
CID 113471759
3-[(3-carbamothioyl-4,6-dimethyl-2-pyridinyl)amino]-3-methylbutanamide
CID 106096792
4-(ethylamino)-2,6-dimethylpyridine-3-carbothioamide
CID 81060050
3-(2-carbamothioyl-3-chloroanilino)-3-methylbutanamide
CID 106096811
4-[2-(dimethylamino)ethylamino]-2,6-dimethylpyridine-3-carbothioamide
CID 81060049
4-(2,3-dimethylbutylamino)-2,6-dimethylpyridine-3-carbothioamide
CID 81054632
2,6-dimethyl-4-(2-methylbutylamino)pyridine-3-carbothioamide
CID 81054421
2,6-dimethyl-4-(octylamino)pyridine-3-carbothioamide
CID 115568255
4-[2-(2-methoxyethoxy)ethylamino]-2,6-dimethylpyridine-3-carbothioamide
CID 81053930
4-(cyclopropylamino)-2,6-dimethylpyridine-3-carbothioamide
CID 81061276
2,6-dimethyl-4-(3-methylsulfanylpropylamino)pyridine-3-carbothioamide
CID 81053938
4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-2,6-dimethylpyridine-3-carbothioamide
CID 106372577

Frequently Asked Questions

What is the IUPAC name of 3-[(3-carbamothioyl-2,6-dimethyl-4-pyridinyl)amino]-3-methylbutanamide?
The IUPAC name of 3-[(3-carbamothioyl-2,6-dimethyl-4-pyridinyl)amino]-3-methylbutanamide (CID 106096783) is 3-[(3-carbamothioyl-2,6-dimethyl-4-pyridinyl)amino]-3-methylbutanamide.
What is the SMILES notation for 3-[(3-carbamothioyl-2,6-dimethyl-4-pyridinyl)amino]-3-methylbutanamide?
The canonical SMILES for 3-[(3-carbamothioyl-2,6-dimethyl-4-pyridinyl)amino]-3-methylbutanamide is Cc1cc(NC(C)(C)CC(N)=O)c(C(N)=S)c(C)n1.
What is the InChIKey of 3-[(3-carbamothioyl-2,6-dimethyl-4-pyridinyl)amino]-3-methylbutanamide?
The InChIKey is BQDMTFRZGCFPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4OS/c1-7-5-9(11(12(15)19)8(2)16-7)17-13(3,4)6-10(14)18/h5H,6H2,1-4H3,(H2,14,18)(H2,15,19)(H,16,17).
What are the key properties of 3-[(3-carbamothioyl-2,6-dimethyl-4-pyridinyl)amino]-3-methylbutanamide?
3-[(3-carbamothioyl-2,6-dimethyl-4-pyridinyl)amino]-3-methylbutanamide has a molecular weight of 280.40 g/mol, XLogP of 1.40, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-carbamothioyl-2,6-dimethyl-4-pyridinyl)amino]-3-methylbutanamide is sourced from PubChem (CID 106096783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).