4-amino-N-methyl-3-pyrimidin-4-ylsulfanylbenzamide

C12H12N4OS — CID 63697796

IUPAC4-amino-N-methyl-3-pyrimidin-4-ylsulfanylbenzamide
SMILESCNC(=O)c1ccc(N)c(Sc2ccncn2)c1
InChIInChI=1S/C12H12N4OS/c1-14-12(17)8-2-3-9(13)10(6-8)18-11-4-5-15-7-16-11/h2-7H,13H2,1H3,(H,14,17)
InChIKeyLRMZLSFPPUYPHC-UHFFFAOYSA-N
MW260.32 g/mol
LogP1.57
Rot. Bonds3

About 4-amino-N-methyl-3-pyrimidin-4-ylsulfanylbenzamide

4-amino-N-methyl-3-pyrimidin-4-ylsulfanylbenzamide (PubChem CID 63697796) has the molecular formula C12H12N4OS and a molecular weight of 260.32 g/mol. Its IUPAC name is 4-amino-N-methyl-3-pyrimidin-4-ylsulfanylbenzamide.

Molecular Properties

Compound Name4-amino-N-methyl-3-pyrimidin-4-ylsulfanylbenzamide
PubChem CID63697796
Molecular FormulaC12H12N4OS
Molecular Weight260.32 g/mol
Exact Mass260.07
IUPAC Name4-amino-N-methyl-3-pyrimidin-4-ylsulfanylbenzamide
SMILESCNC(=O)c1ccc(N)c(Sc2ccncn2)c1
InChIInChI=1S/C12H12N4OS/c1-14-12(17)8-2-3-9(13)10(6-8)18-11-4-5-15-7-16-11/h2-7H,13H2,1H3,(H,14,17)
InChIKeyLRMZLSFPPUYPHC-UHFFFAOYSA-N
XLogP1.57
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-methyl-3-pyrimidin-4-ylsulfanylbenzamide?
The IUPAC name of 4-amino-N-methyl-3-pyrimidin-4-ylsulfanylbenzamide (CID 63697796) is 4-amino-N-methyl-3-pyrimidin-4-ylsulfanylbenzamide.
What is the SMILES notation for 4-amino-N-methyl-3-pyrimidin-4-ylsulfanylbenzamide?
The canonical SMILES for 4-amino-N-methyl-3-pyrimidin-4-ylsulfanylbenzamide is CNC(=O)c1ccc(N)c(Sc2ccncn2)c1.
What is the InChIKey of 4-amino-N-methyl-3-pyrimidin-4-ylsulfanylbenzamide?
The InChIKey is LRMZLSFPPUYPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4OS/c1-14-12(17)8-2-3-9(13)10(6-8)18-11-4-5-15-7-16-11/h2-7H,13H2,1H3,(H,14,17).
What are the key properties of 4-amino-N-methyl-3-pyrimidin-4-ylsulfanylbenzamide?
4-amino-N-methyl-3-pyrimidin-4-ylsulfanylbenzamide has a molecular weight of 260.32 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-methyl-3-pyrimidin-4-ylsulfanylbenzamide is sourced from PubChem (CID 63697796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).