3-[(6-carbamothioyl-3-pyridinyl)amino]-3-methylbutanamide

C11H16N4OS — CID 106096803

IUPAC3-[(6-carbamothioyl-3-pyridinyl)amino]-3-methylbutanamide
SMILESCC(C)(CC(N)=O)Nc1ccc(C(N)=S)nc1
InChIInChI=1S/C11H16N4OS/c1-11(2,5-9(12)16)15-7-3-4-8(10(13)17)14-6-7/h3-4,6,15H,5H2,1-2H3,(H2,12,16)(H2,13,17)
InChIKeySULYGYSLBMFMSW-UHFFFAOYSA-N
MW252.34 g/mol
LogP0.78
Rot. Bonds5

About 3-[(6-carbamothioyl-3-pyridinyl)amino]-3-methylbutanamide

3-[(6-carbamothioyl-3-pyridinyl)amino]-3-methylbutanamide (PubChem CID 106096803) has the molecular formula C11H16N4OS and a molecular weight of 252.34 g/mol. Its IUPAC name is 3-[(6-carbamothioyl-3-pyridinyl)amino]-3-methylbutanamide.

Molecular Properties

Compound Name3-[(6-carbamothioyl-3-pyridinyl)amino]-3-methylbutanamide
PubChem CID106096803
Molecular FormulaC11H16N4OS
Molecular Weight252.34 g/mol
Exact Mass252.10
IUPAC Name3-[(6-carbamothioyl-3-pyridinyl)amino]-3-methylbutanamide
SMILESCC(C)(CC(N)=O)Nc1ccc(C(N)=S)nc1
InChIInChI=1S/C11H16N4OS/c1-11(2,5-9(12)16)15-7-3-4-8(10(13)17)14-6-7/h3-4,6,15H,5H2,1-2H3,(H2,12,16)(H2,13,17)
InChIKeySULYGYSLBMFMSW-UHFFFAOYSA-N
XLogP0.78
TPSA94.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 50.78
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

3-[(6-carbamothioyl-3-pyridinyl)amino]-N,2,2-trimethylpropanamide
CID 106277603
5-[2-(dimethylamino)ethylamino]pyridine-2-carbothioamide
CID 115488045
4-[(6-carbamothioyl-3-pyridinyl)amino]-N-cyclopropylbutanamide
CID 115488712
5-(2-cyclopropylethylamino)pyridine-2-carbothioamide
CID 115488684
5-[(3-ethylthiophen-2-yl)methylamino]pyridine-2-carbothioamide
CID 113320991
3-methyl-3-[[5-(methylamino)-3-pyridinyl]amino]butanamide
CID 106098680
5-[2-[ethyl(methyl)amino]ethylamino]pyridine-2-carbothioamide
CID 115488535
5-[(6-methyl-3-pyridinyl)methylamino]pyridine-2-carbothioamide
CID 115488572
3-[(5-fluoropyrimidin-2-yl)amino]-3-methylbutanamide
CID 106097186
5-(2-cyclohexylethylamino)pyridine-2-carbothioamide
CID 113320813
5-[(4-propan-2-ylphenyl)methylamino]pyridine-2-carbothioamide
CID 115488478
5-(hexan-3-ylamino)pyridine-2-carbothioamide
CID 115488507

Frequently Asked Questions

What is the IUPAC name of 3-[(6-carbamothioyl-3-pyridinyl)amino]-3-methylbutanamide?
The IUPAC name of 3-[(6-carbamothioyl-3-pyridinyl)amino]-3-methylbutanamide (CID 106096803) is 3-[(6-carbamothioyl-3-pyridinyl)amino]-3-methylbutanamide.
What is the SMILES notation for 3-[(6-carbamothioyl-3-pyridinyl)amino]-3-methylbutanamide?
The canonical SMILES for 3-[(6-carbamothioyl-3-pyridinyl)amino]-3-methylbutanamide is CC(C)(CC(N)=O)Nc1ccc(C(N)=S)nc1.
What is the InChIKey of 3-[(6-carbamothioyl-3-pyridinyl)amino]-3-methylbutanamide?
The InChIKey is SULYGYSLBMFMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4OS/c1-11(2,5-9(12)16)15-7-3-4-8(10(13)17)14-6-7/h3-4,6,15H,5H2,1-2H3,(H2,12,16)(H2,13,17).
What are the key properties of 3-[(6-carbamothioyl-3-pyridinyl)amino]-3-methylbutanamide?
3-[(6-carbamothioyl-3-pyridinyl)amino]-3-methylbutanamide has a molecular weight of 252.34 g/mol, XLogP of 0.78, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-carbamothioyl-3-pyridinyl)amino]-3-methylbutanamide is sourced from PubChem (CID 106096803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).