(E)-N-[[4-[(4,6-dimethylpyrimidin-2-yl)methylsulfonyl]phenyl]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide

C24H24N4O3S2 — CID 162220610

IUPAC(E)-N-[[4-[(4,6-dimethylpyrimidin-2-yl)methylsulfonyl]phenyl]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(S(=O)(=O)Cc3nc(C)cc(C)n3)cc2)cc1
InChIInChI=1S/C24H24N4O3S2/c1-16-4-6-19(7-5-16)8-13-23(29)28-24(32)27-20-9-11-21(12-10-20)33(30,31)15-22-25-17(2)14-18(3)26-22/h4-14H,15H2,1-3H3,(H2,27,28,29,32)/b13-8+
InChIKeyZUBLJEZKGPNSKG-MDWZMJQESA-N
MW480.62 g/mol
LogP3.90
Rot. Bonds6

About (E)-N-[[4-[(4,6-dimethylpyrimidin-2-yl)methylsulfonyl]phenyl]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide

(E)-N-[[4-[(4,6-dimethylpyrimidin-2-yl)methylsulfonyl]phenyl]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide (PubChem CID 162220610) has the molecular formula C24H24N4O3S2 and a molecular weight of 480.62 g/mol. Its IUPAC name is (E)-N-[[4-[(4,6-dimethylpyrimidin-2-yl)methylsulfonyl]phenyl]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[4-[(4,6-dimethylpyrimidin-2-yl)methylsulfonyl]phenyl]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
PubChem CID162220610
Molecular FormulaC24H24N4O3S2
Molecular Weight480.62 g/mol
Exact Mass480.13
IUPAC Name(E)-N-[[4-[(4,6-dimethylpyrimidin-2-yl)methylsulfonyl]phenyl]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(S(=O)(=O)Cc3nc(C)cc(C)n3)cc2)cc1
InChIInChI=1S/C24H24N4O3S2/c1-16-4-6-19(7-5-16)8-13-23(29)28-24(32)27-20-9-11-21(12-10-20)33(30,31)15-22-25-17(2)14-18(3)26-22/h4-14H,15H2,1-3H3,(H2,27,28,29,32)/b13-8+
InChIKeyZUBLJEZKGPNSKG-MDWZMJQESA-N
XLogP3.90
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.62
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-dimethoxyphenyl)-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide
CID 3095035
(E)-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227386
(E)-3-(3,4-dimethoxyphenyl)-N-[(4-methylphenyl)carbamothioyl]prop-2-enamide
CID 6308317
methyl 4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]benzoate
CID 1367317
3-(4-methylphenyl)-N-[(3-methylphenyl)carbamothioyl]prop-2-enamide
CID 927119
(E)-3-(4-methylphenyl)-N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]prop-2-enamide
CID 6122087
N,N-dimethyl-4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]benzamide
CID 17231503
3-(3,4-dimethoxyphenyl)-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide
CID 4659267
(Z)-N-[[4-(carbamoylsulfamoyl)phenyl]carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 2255880
3-(3,4-dimethoxyphenyl)-N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide
CID 4659269
(E)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-3-phenylprop-2-enamide
CID 1106549
(E)-3-(4-methoxyphenyl)-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]prop-2-enamide
CID 6276234

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[4-[(4,6-dimethylpyrimidin-2-yl)methylsulfonyl]phenyl]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[[4-[(4,6-dimethylpyrimidin-2-yl)methylsulfonyl]phenyl]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide (CID 162220610) is (E)-N-[[4-[(4,6-dimethylpyrimidin-2-yl)methylsulfonyl]phenyl]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[4-[(4,6-dimethylpyrimidin-2-yl)methylsulfonyl]phenyl]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[[4-[(4,6-dimethylpyrimidin-2-yl)methylsulfonyl]phenyl]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide is Cc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(S(=O)(=O)Cc3nc(C)cc(C)n3)cc2)cc1.
What is the InChIKey of (E)-N-[[4-[(4,6-dimethylpyrimidin-2-yl)methylsulfonyl]phenyl]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide?
The InChIKey is ZUBLJEZKGPNSKG-MDWZMJQESA-N. The full InChI is InChI=1S/C24H24N4O3S2/c1-16-4-6-19(7-5-16)8-13-23(29)28-24(32)27-20-9-11-21(12-10-20)33(30,31)15-22-25-17(2)14-18(3)26-22/h4-14H,15H2,1-3H3,(H2,27,28,29,32)/b13-8+.
What are the key properties of (E)-N-[[4-[(4,6-dimethylpyrimidin-2-yl)methylsulfonyl]phenyl]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide?
(E)-N-[[4-[(4,6-dimethylpyrimidin-2-yl)methylsulfonyl]phenyl]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide has a molecular weight of 480.62 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[4-[(4,6-dimethylpyrimidin-2-yl)methylsulfonyl]phenyl]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 162220610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).