2-[(3-carbamothioyl-2-pyridinyl)amino]-N-propylpropanamide

C12H18N4OS — CID 54958501

IUPAC2-[(3-carbamothioyl-2-pyridinyl)amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)Nc1ncccc1C(N)=S
InChIInChI=1S/C12H18N4OS/c1-3-6-15-12(17)8(2)16-11-9(10(13)18)5-4-7-14-11/h4-5,7-8H,3,6H2,1-2H3,(H2,13,18)(H,14,16)(H,15,17)
InChIKeyNZXFGPJJAFQOFC-UHFFFAOYSA-N
MW266.37 g/mol
LogP1.04
Rot. Bonds6

About 2-[(3-carbamothioyl-2-pyridinyl)amino]-N-propylpropanamide

2-[(3-carbamothioyl-2-pyridinyl)amino]-N-propylpropanamide (PubChem CID 54958501) has the molecular formula C12H18N4OS and a molecular weight of 266.37 g/mol. Its IUPAC name is 2-[(3-carbamothioyl-2-pyridinyl)amino]-N-propylpropanamide.

Molecular Properties

Compound Name2-[(3-carbamothioyl-2-pyridinyl)amino]-N-propylpropanamide
PubChem CID54958501
Molecular FormulaC12H18N4OS
Molecular Weight266.37 g/mol
Exact Mass266.12
IUPAC Name2-[(3-carbamothioyl-2-pyridinyl)amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)Nc1ncccc1C(N)=S
InChIInChI=1S/C12H18N4OS/c1-3-6-15-12(17)8(2)16-11-9(10(13)18)5-4-7-14-11/h4-5,7-8H,3,6H2,1-2H3,(H2,13,18)(H,14,16)(H,15,17)
InChIKeyNZXFGPJJAFQOFC-UHFFFAOYSA-N
XLogP1.04
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.04
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-[(3-carbamothioylpyrazin-2-yl)amino]-N-propylpropanamide
CID 62683434
methyl 2-[(3-carbamothioyl-2-pyridinyl)amino]propanoate
CID 61497791
2-[(3-fluoro-2-pyridinyl)amino]-N-propylpropanamide
CID 62733234
2-[(3-carbamothioyl-2-pyridinyl)amino]-N-ethyl-N-methylpropanamide
CID 103110451
2-[(3-methylsulfonyl-2-pyridinyl)amino]-N-propylpropanamide
CID 114598760
ethyl 2-[[1-(ethylamino)-1-oxopropan-2-yl]amino]pyridine-3-carboxylate
CID 61480191
2-(octan-2-ylamino)pyridine-3-carbothioamide
CID 63518030
2-[[3-oxo-3-(propylamino)propyl]amino]pyridine-3-carboxamide
CID 61064041
2-(1-thiophen-2-ylethylamino)pyridine-3-carbothioamide
CID 43534447
2-(butylamino)pyridine-3-carboxamide
CID 29031037
2-[(4-carbamothioylpyridazin-3-yl)amino]-N-methylpropanamide
CID 80512272
2-(2,3,3-trimethylbutylamino)pyridine-3-carbothioamide
CID 83144500

Frequently Asked Questions

What is the IUPAC name of 2-[(3-carbamothioyl-2-pyridinyl)amino]-N-propylpropanamide?
The IUPAC name of 2-[(3-carbamothioyl-2-pyridinyl)amino]-N-propylpropanamide (CID 54958501) is 2-[(3-carbamothioyl-2-pyridinyl)amino]-N-propylpropanamide.
What is the SMILES notation for 2-[(3-carbamothioyl-2-pyridinyl)amino]-N-propylpropanamide?
The canonical SMILES for 2-[(3-carbamothioyl-2-pyridinyl)amino]-N-propylpropanamide is CCCNC(=O)C(C)Nc1ncccc1C(N)=S.
What is the InChIKey of 2-[(3-carbamothioyl-2-pyridinyl)amino]-N-propylpropanamide?
The InChIKey is NZXFGPJJAFQOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4OS/c1-3-6-15-12(17)8(2)16-11-9(10(13)18)5-4-7-14-11/h4-5,7-8H,3,6H2,1-2H3,(H2,13,18)(H,14,16)(H,15,17).
What are the key properties of 2-[(3-carbamothioyl-2-pyridinyl)amino]-N-propylpropanamide?
2-[(3-carbamothioyl-2-pyridinyl)amino]-N-propylpropanamide has a molecular weight of 266.37 g/mol, XLogP of 1.04, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-carbamothioyl-2-pyridinyl)amino]-N-propylpropanamide is sourced from PubChem (CID 54958501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).