N-(pyrimidin-4-ylsulfanylmethyl)benzamide

C12H11N3OS — CID 701085

IUPACN-(pyrimidin-4-ylsulfanylmethyl)benzamide
SMILESO=C(NCSc1ccncn1)c1ccccc1
InChIInChI=1S/C12H11N3OS/c16-12(10-4-2-1-3-5-10)15-9-17-11-6-7-13-8-14-11/h1-8H,9H2,(H,15,16)
InChIKeyLJYVVKASBVLJRS-UHFFFAOYSA-N
MW245.31 g/mol
LogP1.96
Rot. Bonds4

About N-(pyrimidin-4-ylsulfanylmethyl)benzamide

N-(pyrimidin-4-ylsulfanylmethyl)benzamide (PubChem CID 701085) has the molecular formula C12H11N3OS and a molecular weight of 245.31 g/mol. Its IUPAC name is N-(pyrimidin-4-ylsulfanylmethyl)benzamide.

Molecular Properties

Compound NameN-(pyrimidin-4-ylsulfanylmethyl)benzamide
PubChem CID701085
Molecular FormulaC12H11N3OS
Molecular Weight245.31 g/mol
Exact Mass245.06
IUPAC NameN-(pyrimidin-4-ylsulfanylmethyl)benzamide
SMILESO=C(NCSc1ccncn1)c1ccccc1
InChIInChI=1S/C12H11N3OS/c16-12(10-4-2-1-3-5-10)15-9-17-11-6-7-13-8-14-11/h1-8H,9H2,(H,15,16)
InChIKeyLJYVVKASBVLJRS-UHFFFAOYSA-N
XLogP1.96
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.31
LogP ≤ 51.96
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-(pyrimidin-4-ylsulfanylmethyl)benzamide?
The IUPAC name of N-(pyrimidin-4-ylsulfanylmethyl)benzamide (CID 701085) is N-(pyrimidin-4-ylsulfanylmethyl)benzamide.
What is the SMILES notation for N-(pyrimidin-4-ylsulfanylmethyl)benzamide?
The canonical SMILES for N-(pyrimidin-4-ylsulfanylmethyl)benzamide is O=C(NCSc1ccncn1)c1ccccc1.
What is the InChIKey of N-(pyrimidin-4-ylsulfanylmethyl)benzamide?
The InChIKey is LJYVVKASBVLJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3OS/c16-12(10-4-2-1-3-5-10)15-9-17-11-6-7-13-8-14-11/h1-8H,9H2,(H,15,16).
What are the key properties of N-(pyrimidin-4-ylsulfanylmethyl)benzamide?
N-(pyrimidin-4-ylsulfanylmethyl)benzamide has a molecular weight of 245.31 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(pyrimidin-4-ylsulfanylmethyl)benzamide is sourced from PubChem (CID 701085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).