2-[(4-carbamothioyl-3-pyridinyl)-methylamino]-N-propylacetamide

C12H18N4OS — CID 113269585

IUPAC2-[(4-carbamothioyl-3-pyridinyl)-methylamino]-N-propylacetamide
SMILESCCCNC(=O)CN(C)c1cnccc1C(N)=S
InChIInChI=1S/C12H18N4OS/c1-3-5-15-11(17)8-16(2)10-7-14-6-4-9(10)12(13)18/h4,6-7H,3,5,8H2,1-2H3,(H2,13,18)(H,15,17)
InChIKeyPLHKJCNTVADDKH-UHFFFAOYSA-N
MW266.37 g/mol
LogP0.68
Rot. Bonds6

About 2-[(4-carbamothioyl-3-pyridinyl)-methylamino]-N-propylacetamide

2-[(4-carbamothioyl-3-pyridinyl)-methylamino]-N-propylacetamide (PubChem CID 113269585) has the molecular formula C12H18N4OS and a molecular weight of 266.37 g/mol. Its IUPAC name is 2-[(4-carbamothioyl-3-pyridinyl)-methylamino]-N-propylacetamide.

Molecular Properties

Compound Name2-[(4-carbamothioyl-3-pyridinyl)-methylamino]-N-propylacetamide
PubChem CID113269585
Molecular FormulaC12H18N4OS
Molecular Weight266.37 g/mol
Exact Mass266.12
IUPAC Name2-[(4-carbamothioyl-3-pyridinyl)-methylamino]-N-propylacetamide
SMILESCCCNC(=O)CN(C)c1cnccc1C(N)=S
InChIInChI=1S/C12H18N4OS/c1-3-5-15-11(17)8-16(2)10-7-14-6-4-9(10)12(13)18/h4,6-7H,3,5,8H2,1-2H3,(H2,13,18)(H,15,17)
InChIKeyPLHKJCNTVADDKH-UHFFFAOYSA-N
XLogP0.68
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 50.68
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-[(4-carbamothioyl-3-pyridinyl)-methylamino]acetamide
CID 114288187
ethyl 2-[(4-carbamothioyl-3-pyridinyl)-methylamino]acetate
CID 114288353
3-[2-hydroxyethyl(methyl)amino]pyridine-4-carbothioamide
CID 114288238
3-fluoro-N-methyl-N-[2-oxo-2-(propylamino)ethyl]pyridine-4-carboxamide
CID 113240790
2-(4-carbamothioyl-2-fluoro-N-methylanilino)-N-propylacetamide
CID 61452418
2-[butyl-(4-carbamothioyl-3-pyridinyl)amino]acetamide
CID 113269629
3-[methyl-[2-(2-methylpropylamino)-2-oxoethyl]amino]pyridine-4-carboxylic acid
CID 105062817
3-[methyl(3,3,3-trifluoropropyl)amino]pyridine-4-carbothioamide
CID 114288619
3-[methyl(3-methylbutyl)amino]pyridine-4-carbothioamide
CID 114288272
2-(2-amino-N-methylanilino)-N-propylacetamide
CID 61453152
2-(2-carbamothioyl-5-chloro-N-methylanilino)-N-ethylacetamide
CID 63092484
2-amino-5-[methyl-[2-oxo-2-(propylamino)ethyl]amino]benzamide
CID 55139193

Frequently Asked Questions

What is the IUPAC name of 2-[(4-carbamothioyl-3-pyridinyl)-methylamino]-N-propylacetamide?
The IUPAC name of 2-[(4-carbamothioyl-3-pyridinyl)-methylamino]-N-propylacetamide (CID 113269585) is 2-[(4-carbamothioyl-3-pyridinyl)-methylamino]-N-propylacetamide.
What is the SMILES notation for 2-[(4-carbamothioyl-3-pyridinyl)-methylamino]-N-propylacetamide?
The canonical SMILES for 2-[(4-carbamothioyl-3-pyridinyl)-methylamino]-N-propylacetamide is CCCNC(=O)CN(C)c1cnccc1C(N)=S.
What is the InChIKey of 2-[(4-carbamothioyl-3-pyridinyl)-methylamino]-N-propylacetamide?
The InChIKey is PLHKJCNTVADDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4OS/c1-3-5-15-11(17)8-16(2)10-7-14-6-4-9(10)12(13)18/h4,6-7H,3,5,8H2,1-2H3,(H2,13,18)(H,15,17).
What are the key properties of 2-[(4-carbamothioyl-3-pyridinyl)-methylamino]-N-propylacetamide?
2-[(4-carbamothioyl-3-pyridinyl)-methylamino]-N-propylacetamide has a molecular weight of 266.37 g/mol, XLogP of 0.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-carbamothioyl-3-pyridinyl)-methylamino]-N-propylacetamide is sourced from PubChem (CID 113269585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).