N-[(6-methylpyrimidin-4-yl)sulfanylmethyl]benzamide

C13H13N3OS — CID 871711

IUPACN-[(6-methylpyrimidin-4-yl)sulfanylmethyl]benzamide
SMILESCc1cc(SCNC(=O)c2ccccc2)ncn1
InChIInChI=1S/C13H13N3OS/c1-10-7-12(15-8-14-10)18-9-16-13(17)11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,16,17)
InChIKeyRSJIWZOLNCBJPB-UHFFFAOYSA-N
MW259.33 g/mol
LogP2.26
Rot. Bonds4

About N-[(6-methylpyrimidin-4-yl)sulfanylmethyl]benzamide

N-[(6-methylpyrimidin-4-yl)sulfanylmethyl]benzamide (PubChem CID 871711) has the molecular formula C13H13N3OS and a molecular weight of 259.33 g/mol. Its IUPAC name is N-[(6-methylpyrimidin-4-yl)sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-[(6-methylpyrimidin-4-yl)sulfanylmethyl]benzamide
PubChem CID871711
Molecular FormulaC13H13N3OS
Molecular Weight259.33 g/mol
Exact Mass259.08
IUPAC NameN-[(6-methylpyrimidin-4-yl)sulfanylmethyl]benzamide
SMILESCc1cc(SCNC(=O)c2ccccc2)ncn1
InChIInChI=1S/C13H13N3OS/c1-10-7-12(15-8-14-10)18-9-16-13(17)11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,16,17)
InChIKeyRSJIWZOLNCBJPB-UHFFFAOYSA-N
XLogP2.26
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(6-methylpyrimidin-4-yl)sulfanylmethyl]benzamide?
The IUPAC name of N-[(6-methylpyrimidin-4-yl)sulfanylmethyl]benzamide (CID 871711) is N-[(6-methylpyrimidin-4-yl)sulfanylmethyl]benzamide.
What is the SMILES notation for N-[(6-methylpyrimidin-4-yl)sulfanylmethyl]benzamide?
The canonical SMILES for N-[(6-methylpyrimidin-4-yl)sulfanylmethyl]benzamide is Cc1cc(SCNC(=O)c2ccccc2)ncn1.
What is the InChIKey of N-[(6-methylpyrimidin-4-yl)sulfanylmethyl]benzamide?
The InChIKey is RSJIWZOLNCBJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3OS/c1-10-7-12(15-8-14-10)18-9-16-13(17)11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,16,17).
What are the key properties of N-[(6-methylpyrimidin-4-yl)sulfanylmethyl]benzamide?
N-[(6-methylpyrimidin-4-yl)sulfanylmethyl]benzamide has a molecular weight of 259.33 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-methylpyrimidin-4-yl)sulfanylmethyl]benzamide is sourced from PubChem (CID 871711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).