N-(2-cyanoethyl)-N-methyl-3-(4-methylpyrimidin-2-yl)sulfanylpropanamide

C12H16N4OS — CID 55054229

IUPACN-(2-cyanoethyl)-N-methyl-3-(4-methylpyrimidin-2-yl)sulfanylpropanamide
SMILESCc1ccnc(SCCC(=O)N(C)CCC#N)n1
InChIInChI=1S/C12H16N4OS/c1-10-4-7-14-12(15-10)18-9-5-11(17)16(2)8-3-6-13/h4,7H,3,5,8-9H2,1-2H3
InChIKeyQXKNVSSBDZVADV-UHFFFAOYSA-N
MW264.35 g/mol
LogP1.64
Rot. Bonds6

About N-(2-cyanoethyl)-N-methyl-3-(4-methylpyrimidin-2-yl)sulfanylpropanamide

N-(2-cyanoethyl)-N-methyl-3-(4-methylpyrimidin-2-yl)sulfanylpropanamide (PubChem CID 55054229) has the molecular formula C12H16N4OS and a molecular weight of 264.35 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-methyl-3-(4-methylpyrimidin-2-yl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-methyl-3-(4-methylpyrimidin-2-yl)sulfanylpropanamide
PubChem CID55054229
Molecular FormulaC12H16N4OS
Molecular Weight264.35 g/mol
Exact Mass264.10
IUPAC NameN-(2-cyanoethyl)-N-methyl-3-(4-methylpyrimidin-2-yl)sulfanylpropanamide
SMILESCc1ccnc(SCCC(=O)N(C)CCC#N)n1
InChIInChI=1S/C12H16N4OS/c1-10-4-7-14-12(15-10)18-9-5-11(17)16(2)8-3-6-13/h4,7H,3,5,8-9H2,1-2H3
InChIKeyQXKNVSSBDZVADV-UHFFFAOYSA-N
XLogP1.64
TPSA69.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-cyanoethyl)-N-methyl-3-(5-methylpyrimidin-2-yl)sulfanylpropanamide
CID 61383078
N-(2-cyanoethyl)-N-methyl-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]propanamide
CID 106922527
N-(2-cyanoethyl)-3-(3,4-dimethylphenyl)sulfanyl-N-methylpropanamide
CID 43214065
3-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-cyanoethyl)-N-methylpropanamide
CID 43290028
3-(4-methylpyrimidin-2-yl)sulfanylpropanehydrazide
CID 63582535
N-(2-cyanoethyl)-3-(2,5-dichlorophenyl)sulfanyl-N-methylpropanamide
CID 43289949
3-(3-chlorophenyl)sulfanyl-N-(2-cyanoethyl)-N-methylpropanamide
CID 62645592
N-(2-cyanoethyl)-N-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 62898450
3-(4-methylpyrimidin-2-yl)sulfanylpropanimidamide
CID 62269617
N-(2-cyanoethyl)-N-methyl-3-(6-oxopyridazin-1-yl)propanamide
CID 62850678
N-(2-cyanoethyl)-3-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-methylpropanamide
CID 114233668
2,2-dimethyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanoic acid
CID 106714473

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-methyl-3-(4-methylpyrimidin-2-yl)sulfanylpropanamide?
The IUPAC name of N-(2-cyanoethyl)-N-methyl-3-(4-methylpyrimidin-2-yl)sulfanylpropanamide (CID 55054229) is N-(2-cyanoethyl)-N-methyl-3-(4-methylpyrimidin-2-yl)sulfanylpropanamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-methyl-3-(4-methylpyrimidin-2-yl)sulfanylpropanamide?
The canonical SMILES for N-(2-cyanoethyl)-N-methyl-3-(4-methylpyrimidin-2-yl)sulfanylpropanamide is Cc1ccnc(SCCC(=O)N(C)CCC#N)n1.
What is the InChIKey of N-(2-cyanoethyl)-N-methyl-3-(4-methylpyrimidin-2-yl)sulfanylpropanamide?
The InChIKey is QXKNVSSBDZVADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4OS/c1-10-4-7-14-12(15-10)18-9-5-11(17)16(2)8-3-6-13/h4,7H,3,5,8-9H2,1-2H3.
What are the key properties of N-(2-cyanoethyl)-N-methyl-3-(4-methylpyrimidin-2-yl)sulfanylpropanamide?
N-(2-cyanoethyl)-N-methyl-3-(4-methylpyrimidin-2-yl)sulfanylpropanamide has a molecular weight of 264.35 g/mol, XLogP of 1.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-methyl-3-(4-methylpyrimidin-2-yl)sulfanylpropanamide is sourced from PubChem (CID 55054229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).