N-(4-methylphenyl)-2-[[4-[(4-methylphenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide

C21H21N3O2S2 — CID 135460464

IUPACN-(4-methylphenyl)-2-[[4-[(4-methylphenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2nc(CSc3ccc(C)cc3)cc(=O)[nH]2)cc1
InChIInChI=1S/C21H21N3O2S2/c1-14-3-7-16(8-4-14)22-20(26)13-28-21-23-17(11-19(25)24-21)12-27-18-9-5-15(2)6-10-18/h3-11H,12-13H2,1-2H3,(H,22,26)(H,23,24,25)
InChIKeyCDDBRAHJDDKGGY-UHFFFAOYSA-N
MW411.55 g/mol
LogP4.41
Rot. Bonds7

About N-(4-methylphenyl)-2-[[4-[(4-methylphenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide

N-(4-methylphenyl)-2-[[4-[(4-methylphenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 135460464) has the molecular formula C21H21N3O2S2 and a molecular weight of 411.55 g/mol. Its IUPAC name is N-(4-methylphenyl)-2-[[4-[(4-methylphenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-2-[[4-[(4-methylphenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID135460464
Molecular FormulaC21H21N3O2S2
Molecular Weight411.55 g/mol
Exact Mass411.11
IUPAC NameN-(4-methylphenyl)-2-[[4-[(4-methylphenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2nc(CSc3ccc(C)cc3)cc(=O)[nH]2)cc1
InChIInChI=1S/C21H21N3O2S2/c1-14-3-7-16(8-4-14)22-20(26)13-28-21-23-17(11-19(25)24-21)12-27-18-9-5-15(2)6-10-18/h3-11H,12-13H2,1-2H3,(H,22,26)(H,23,24,25)
InChIKeyCDDBRAHJDDKGGY-UHFFFAOYSA-N
XLogP4.41
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-2-[[4-[(4-methylphenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-methylphenyl)-2-[[4-[(4-methylphenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide (CID 135460464) is N-(4-methylphenyl)-2-[[4-[(4-methylphenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-methylphenyl)-2-[[4-[(4-methylphenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-methylphenyl)-2-[[4-[(4-methylphenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide is Cc1ccc(NC(=O)CSc2nc(CSc3ccc(C)cc3)cc(=O)[nH]2)cc1.
What is the InChIKey of N-(4-methylphenyl)-2-[[4-[(4-methylphenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is CDDBRAHJDDKGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S2/c1-14-3-7-16(8-4-14)22-20(26)13-28-21-23-17(11-19(25)24-21)12-27-18-9-5-15(2)6-10-18/h3-11H,12-13H2,1-2H3,(H,22,26)(H,23,24,25).
What are the key properties of N-(4-methylphenyl)-2-[[4-[(4-methylphenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
N-(4-methylphenyl)-2-[[4-[(4-methylphenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 411.55 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-2-[[4-[(4-methylphenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 135460464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).