4-[5-isocyano-1-(4-methylphenyl)-4-methylsulfanyl-6-oxopyrimidin-2-yl]benzenesulfonamide

C19H16N4O3S2 — CID 59700915

IUPAC4-[5-isocyano-1-(4-methylphenyl)-4-methylsulfanyl-6-oxopyrimidin-2-yl]benzenesulfonamide
SMILES[C-]#[N+]c1c(SC)nc(-c2ccc(S(N)(=O)=O)cc2)n(-c2ccc(C)cc2)c1=O
InChIInChI=1S/C19H16N4O3S2/c1-12-4-8-14(9-5-12)23-17(22-18(27-3)16(21-2)19(23)24)13-6-10-15(11-7-13)28(20,25)26/h4-11H,1,3H3,(H2,20,25,26)
InChIKeyZRYGZSLWESXTRB-UHFFFAOYSA-N
MW412.50 g/mol
LogP3.13
Rot. Bonds4

About 4-[5-isocyano-1-(4-methylphenyl)-4-methylsulfanyl-6-oxopyrimidin-2-yl]benzenesulfonamide

4-[5-isocyano-1-(4-methylphenyl)-4-methylsulfanyl-6-oxopyrimidin-2-yl]benzenesulfonamide (PubChem CID 59700915) has the molecular formula C19H16N4O3S2 and a molecular weight of 412.50 g/mol. Its IUPAC name is 4-[5-isocyano-1-(4-methylphenyl)-4-methylsulfanyl-6-oxopyrimidin-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-isocyano-1-(4-methylphenyl)-4-methylsulfanyl-6-oxopyrimidin-2-yl]benzenesulfonamide
PubChem CID59700915
Molecular FormulaC19H16N4O3S2
Molecular Weight412.50 g/mol
Exact Mass412.07
IUPAC Name4-[5-isocyano-1-(4-methylphenyl)-4-methylsulfanyl-6-oxopyrimidin-2-yl]benzenesulfonamide
SMILES[C-]#[N+]c1c(SC)nc(-c2ccc(S(N)(=O)=O)cc2)n(-c2ccc(C)cc2)c1=O
InChIInChI=1S/C19H16N4O3S2/c1-12-4-8-14(9-5-12)23-17(22-18(27-3)16(21-2)19(23)24)13-6-10-15(11-7-13)28(20,25)26/h4-11H,1,3H3,(H2,20,25,26)
InChIKeyZRYGZSLWESXTRB-UHFFFAOYSA-N
XLogP3.13
TPSA99.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-isocyano-1-(4-methylphenyl)-4-methylsulfanyl-6-oxopyrimidin-2-yl]benzenesulfonamide?
The IUPAC name of 4-[5-isocyano-1-(4-methylphenyl)-4-methylsulfanyl-6-oxopyrimidin-2-yl]benzenesulfonamide (CID 59700915) is 4-[5-isocyano-1-(4-methylphenyl)-4-methylsulfanyl-6-oxopyrimidin-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-isocyano-1-(4-methylphenyl)-4-methylsulfanyl-6-oxopyrimidin-2-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-isocyano-1-(4-methylphenyl)-4-methylsulfanyl-6-oxopyrimidin-2-yl]benzenesulfonamide is [C-]#[N+]c1c(SC)nc(-c2ccc(S(N)(=O)=O)cc2)n(-c2ccc(C)cc2)c1=O.
What is the InChIKey of 4-[5-isocyano-1-(4-methylphenyl)-4-methylsulfanyl-6-oxopyrimidin-2-yl]benzenesulfonamide?
The InChIKey is ZRYGZSLWESXTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O3S2/c1-12-4-8-14(9-5-12)23-17(22-18(27-3)16(21-2)19(23)24)13-6-10-15(11-7-13)28(20,25)26/h4-11H,1,3H3,(H2,20,25,26).
What are the key properties of 4-[5-isocyano-1-(4-methylphenyl)-4-methylsulfanyl-6-oxopyrimidin-2-yl]benzenesulfonamide?
4-[5-isocyano-1-(4-methylphenyl)-4-methylsulfanyl-6-oxopyrimidin-2-yl]benzenesulfonamide has a molecular weight of 412.50 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-isocyano-1-(4-methylphenyl)-4-methylsulfanyl-6-oxopyrimidin-2-yl]benzenesulfonamide is sourced from PubChem (CID 59700915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).