2-[(4-carbamothioyl-2-pyridinyl)-methylamino]-N,N-diethylacetamide

C13H20N4OS — CID 61452633

IUPAC2-[(4-carbamothioyl-2-pyridinyl)-methylamino]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CN(C)c1cc(C(N)=S)ccn1
InChIInChI=1S/C13H20N4OS/c1-4-17(5-2)12(18)9-16(3)11-8-10(13(14)19)6-7-15-11/h6-8H,4-5,9H2,1-3H3,(H2,14,19)
InChIKeyNWCBFPXNASQBBO-UHFFFAOYSA-N
MW280.40 g/mol
LogP1.02
Rot. Bonds6

About 2-[(4-carbamothioyl-2-pyridinyl)-methylamino]-N,N-diethylacetamide

2-[(4-carbamothioyl-2-pyridinyl)-methylamino]-N,N-diethylacetamide (PubChem CID 61452633) has the molecular formula C13H20N4OS and a molecular weight of 280.40 g/mol. Its IUPAC name is 2-[(4-carbamothioyl-2-pyridinyl)-methylamino]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[(4-carbamothioyl-2-pyridinyl)-methylamino]-N,N-diethylacetamide
PubChem CID61452633
Molecular FormulaC13H20N4OS
Molecular Weight280.40 g/mol
Exact Mass280.14
IUPAC Name2-[(4-carbamothioyl-2-pyridinyl)-methylamino]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CN(C)c1cc(C(N)=S)ccn1
InChIInChI=1S/C13H20N4OS/c1-4-17(5-2)12(18)9-16(3)11-8-10(13(14)19)6-7-15-11/h6-8H,4-5,9H2,1-3H3,(H2,14,19)
InChIKeyNWCBFPXNASQBBO-UHFFFAOYSA-N
XLogP1.02
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[2-(dimethylamino)ethyl-methylamino]pyridine-4-carbothioamide
CID 63695419
ethyl 2-[(4-carbamothioyl-2-pyridinyl)-propan-2-ylamino]acetate
CID 55007460
methyl 2-[(4-carbamothioyl-2-pyridinyl)-(2-methoxy-2-oxoethyl)amino]acetate
CID 62956262
2-[(2-hydroxy-3-methoxypropyl)-methylamino]pyridine-4-carbothioamide
CID 54998776
2-[ethyl(2-hydroxyethyl)amino]pyridine-4-carbothioamide
CID 60981724
2-[ethyl(methyl)amino]pyridine-4-carboxylic acid
CID 43263657
2-[(4-aminopyrimidin-2-yl)-methylamino]-N,N-diethylacetamide
CID 115978158
2-[methyl(pentan-2-yl)amino]pyridine-4-carbothioamide
CID 43572453
2-[(4-carbamothioyl-2-pyridinyl)-(2-methylpropyl)amino]acetamide
CID 55003708
2-[(5-carbamothioyl-2-pyridinyl)-methylamino]-N,N-dimethylacetamide
CID 43375361
2-[[2-(dimethylamino)pyridine-4-carbonyl]-ethylamino]acetic acid
CID 61021274
2-[ethyl(pyridin-4-ylmethyl)amino]pyridine-4-carbothioamide
CID 61449400

Frequently Asked Questions

What is the IUPAC name of 2-[(4-carbamothioyl-2-pyridinyl)-methylamino]-N,N-diethylacetamide?
The IUPAC name of 2-[(4-carbamothioyl-2-pyridinyl)-methylamino]-N,N-diethylacetamide (CID 61452633) is 2-[(4-carbamothioyl-2-pyridinyl)-methylamino]-N,N-diethylacetamide.
What is the SMILES notation for 2-[(4-carbamothioyl-2-pyridinyl)-methylamino]-N,N-diethylacetamide?
The canonical SMILES for 2-[(4-carbamothioyl-2-pyridinyl)-methylamino]-N,N-diethylacetamide is CCN(CC)C(=O)CN(C)c1cc(C(N)=S)ccn1.
What is the InChIKey of 2-[(4-carbamothioyl-2-pyridinyl)-methylamino]-N,N-diethylacetamide?
The InChIKey is NWCBFPXNASQBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4OS/c1-4-17(5-2)12(18)9-16(3)11-8-10(13(14)19)6-7-15-11/h6-8H,4-5,9H2,1-3H3,(H2,14,19).
What are the key properties of 2-[(4-carbamothioyl-2-pyridinyl)-methylamino]-N,N-diethylacetamide?
2-[(4-carbamothioyl-2-pyridinyl)-methylamino]-N,N-diethylacetamide has a molecular weight of 280.40 g/mol, XLogP of 1.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-carbamothioyl-2-pyridinyl)-methylamino]-N,N-diethylacetamide is sourced from PubChem (CID 61452633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).