N-[4-[[6-hydroxy-1-(2-methylphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]phenyl]acetamide

C20H18N4O3S — CID 1389847

IUPACN-[4-[[6-hydroxy-1-(2-methylphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(/N=C/c2c(O)n(-c3ccccc3C)c(=S)[nH]c2=O)cc1
InChIInChI=1S/C20H18N4O3S/c1-12-5-3-4-6-17(12)24-19(27)16(18(26)23-20(24)28)11-21-14-7-9-15(10-8-14)22-13(2)25/h3-11,27H,1-2H3,(H,22,25)(H,23,26,28)/b21-11+
InChIKeyPXDUASZHKXHXJZ-SRZZPIQSSA-N
MW394.46 g/mol
LogP3.62
Rot. Bonds4

About N-[4-[[6-hydroxy-1-(2-methylphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]phenyl]acetamide

N-[4-[[6-hydroxy-1-(2-methylphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]phenyl]acetamide (PubChem CID 1389847) has the molecular formula C20H18N4O3S and a molecular weight of 394.46 g/mol. Its IUPAC name is N-[4-[[6-hydroxy-1-(2-methylphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[6-hydroxy-1-(2-methylphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]phenyl]acetamide
PubChem CID1389847
Molecular FormulaC20H18N4O3S
Molecular Weight394.46 g/mol
Exact Mass394.11
IUPAC NameN-[4-[[6-hydroxy-1-(2-methylphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(/N=C/c2c(O)n(-c3ccccc3C)c(=S)[nH]c2=O)cc1
InChIInChI=1S/C20H18N4O3S/c1-12-5-3-4-6-17(12)24-19(27)16(18(26)23-20(24)28)11-21-14-7-9-15(10-8-14)22-13(2)25/h3-11,27H,1-2H3,(H,22,25)(H,23,26,28)/b21-11+
InChIKeyPXDUASZHKXHXJZ-SRZZPIQSSA-N
XLogP3.62
TPSA99.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-hydroxy-1-(2-methylphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]phenyl]acetamide?
The IUPAC name of N-[4-[[6-hydroxy-1-(2-methylphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]phenyl]acetamide (CID 1389847) is N-[4-[[6-hydroxy-1-(2-methylphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]phenyl]acetamide.
What is the SMILES notation for N-[4-[[6-hydroxy-1-(2-methylphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]phenyl]acetamide?
The canonical SMILES for N-[4-[[6-hydroxy-1-(2-methylphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]phenyl]acetamide is CC(=O)Nc1ccc(/N=C/c2c(O)n(-c3ccccc3C)c(=S)[nH]c2=O)cc1.
What is the InChIKey of N-[4-[[6-hydroxy-1-(2-methylphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]phenyl]acetamide?
The InChIKey is PXDUASZHKXHXJZ-SRZZPIQSSA-N. The full InChI is InChI=1S/C20H18N4O3S/c1-12-5-3-4-6-17(12)24-19(27)16(18(26)23-20(24)28)11-21-14-7-9-15(10-8-14)22-13(2)25/h3-11,27H,1-2H3,(H,22,25)(H,23,26,28)/b21-11+.
What are the key properties of N-[4-[[6-hydroxy-1-(2-methylphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]phenyl]acetamide?
N-[4-[[6-hydroxy-1-(2-methylphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]phenyl]acetamide has a molecular weight of 394.46 g/mol, XLogP of 3.62, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[6-hydroxy-1-(2-methylphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]phenyl]acetamide is sourced from PubChem (CID 1389847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).