N-(benzylcarbamoyl)-3-pyrimidin-2-ylsulfanylpropanamide

C15H16N4O2S — CID 24595014

IUPACN-(benzylcarbamoyl)-3-pyrimidin-2-ylsulfanylpropanamide
SMILESO=C(CCSc1ncccn1)NC(=O)NCc1ccccc1
InChIInChI=1S/C15H16N4O2S/c20-13(7-10-22-15-16-8-4-9-17-15)19-14(21)18-11-12-5-2-1-3-6-12/h1-6,8-9H,7,10-11H2,(H2,18,19,20,21)
InChIKeyPLHOBETVAMVVQM-UHFFFAOYSA-N
MW316.39 g/mol
LogP1.98
Rot. Bonds6

About N-(benzylcarbamoyl)-3-pyrimidin-2-ylsulfanylpropanamide

N-(benzylcarbamoyl)-3-pyrimidin-2-ylsulfanylpropanamide (PubChem CID 24595014) has the molecular formula C15H16N4O2S and a molecular weight of 316.39 g/mol. Its IUPAC name is N-(benzylcarbamoyl)-3-pyrimidin-2-ylsulfanylpropanamide.

Molecular Properties

Compound NameN-(benzylcarbamoyl)-3-pyrimidin-2-ylsulfanylpropanamide
PubChem CID24595014
Molecular FormulaC15H16N4O2S
Molecular Weight316.39 g/mol
Exact Mass316.10
IUPAC NameN-(benzylcarbamoyl)-3-pyrimidin-2-ylsulfanylpropanamide
SMILESO=C(CCSc1ncccn1)NC(=O)NCc1ccccc1
InChIInChI=1S/C15H16N4O2S/c20-13(7-10-22-15-16-8-4-9-17-15)19-14(21)18-11-12-5-2-1-3-6-12/h1-6,8-9H,7,10-11H2,(H2,18,19,20,21)
InChIKeyPLHOBETVAMVVQM-UHFFFAOYSA-N
XLogP1.98
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(benzylcarbamoyl)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propanamide
CID 51106410
N-(benzylcarbamoyl)-3-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 24593146
6-(benzylcarbamoylamino)-6-oxohexanoic acid
CID 43447266
[2-(benzylcarbamoylamino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2583376
N-(benzylcarbamoyl)-3-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
CID 55484381
N-(benzylcarbamoyl)-3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide
CID 24681484
N-(benzylcarbamoyl)-3-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 24592985
3-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(benzylcarbamoyl)propanamide
CID 43052738
3-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(benzylcarbamoyl)propanamide
CID 43052753
methyl 3-[2-(benzylcarbamoylamino)-2-oxoethyl]sulfanylpropanoate
CID 8766158
N-(benzylcarbamoyl)-3-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55484643
1-benzyl-3-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]urea
CID 6694046

Frequently Asked Questions

What is the IUPAC name of N-(benzylcarbamoyl)-3-pyrimidin-2-ylsulfanylpropanamide?
The IUPAC name of N-(benzylcarbamoyl)-3-pyrimidin-2-ylsulfanylpropanamide (CID 24595014) is N-(benzylcarbamoyl)-3-pyrimidin-2-ylsulfanylpropanamide.
What is the SMILES notation for N-(benzylcarbamoyl)-3-pyrimidin-2-ylsulfanylpropanamide?
The canonical SMILES for N-(benzylcarbamoyl)-3-pyrimidin-2-ylsulfanylpropanamide is O=C(CCSc1ncccn1)NC(=O)NCc1ccccc1.
What is the InChIKey of N-(benzylcarbamoyl)-3-pyrimidin-2-ylsulfanylpropanamide?
The InChIKey is PLHOBETVAMVVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2S/c20-13(7-10-22-15-16-8-4-9-17-15)19-14(21)18-11-12-5-2-1-3-6-12/h1-6,8-9H,7,10-11H2,(H2,18,19,20,21).
What are the key properties of N-(benzylcarbamoyl)-3-pyrimidin-2-ylsulfanylpropanamide?
N-(benzylcarbamoyl)-3-pyrimidin-2-ylsulfanylpropanamide has a molecular weight of 316.39 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzylcarbamoyl)-3-pyrimidin-2-ylsulfanylpropanamide is sourced from PubChem (CID 24595014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).