N-(4-methylphenyl)-4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]benzamide

C20H19N3OS — CID 851616

IUPACN-(4-methylphenyl)-4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(CSc3nccc(C)n3)cc2)cc1
InChIInChI=1S/C20H19N3OS/c1-14-3-9-18(10-4-14)23-19(24)17-7-5-16(6-8-17)13-25-20-21-12-11-15(2)22-20/h3-12H,13H2,1-2H3,(H,23,24)
InChIKeyLSMBAMRMFQXUMT-UHFFFAOYSA-N
MW349.46 g/mol
LogP4.64
Rot. Bonds5

About N-(4-methylphenyl)-4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]benzamide

N-(4-methylphenyl)-4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]benzamide (PubChem CID 851616) has the molecular formula C20H19N3OS and a molecular weight of 349.46 g/mol. Its IUPAC name is N-(4-methylphenyl)-4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]benzamide
PubChem CID851616
Molecular FormulaC20H19N3OS
Molecular Weight349.46 g/mol
Exact Mass349.12
IUPAC NameN-(4-methylphenyl)-4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(CSc3nccc(C)n3)cc2)cc1
InChIInChI=1S/C20H19N3OS/c1-14-3-9-18(10-4-14)23-19(24)17-7-5-16(6-8-17)13-25-20-21-12-11-15(2)22-20/h3-12H,13H2,1-2H3,(H,23,24)
InChIKeyLSMBAMRMFQXUMT-UHFFFAOYSA-N
XLogP4.64
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]benzamide?
The IUPAC name of N-(4-methylphenyl)-4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]benzamide (CID 851616) is N-(4-methylphenyl)-4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]benzamide.
What is the SMILES notation for N-(4-methylphenyl)-4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]benzamide?
The canonical SMILES for N-(4-methylphenyl)-4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]benzamide is Cc1ccc(NC(=O)c2ccc(CSc3nccc(C)n3)cc2)cc1.
What is the InChIKey of N-(4-methylphenyl)-4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]benzamide?
The InChIKey is LSMBAMRMFQXUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3OS/c1-14-3-9-18(10-4-14)23-19(24)17-7-5-16(6-8-17)13-25-20-21-12-11-15(2)22-20/h3-12H,13H2,1-2H3,(H,23,24).
What are the key properties of N-(4-methylphenyl)-4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]benzamide?
N-(4-methylphenyl)-4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]benzamide has a molecular weight of 349.46 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]benzamide is sourced from PubChem (CID 851616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).