4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]benzamide

C23H22N4OS — CID 16556080

IUPAC4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]benzamide
SMILESCc1cc(C)nc(SCc2ccc(C(=O)N/N=C/C=C/c3ccccc3)cc2)n1
InChIInChI=1S/C23H22N4OS/c1-17-15-18(2)26-23(25-17)29-16-20-10-12-21(13-11-20)22(28)27-24-14-6-9-19-7-4-3-5-8-19/h3-15H,16H2,1-2H3,(H,27,28)/b9-6+,24-14+
InChIKeyPDSWTELKLXMJOF-XWJCGCQVSA-N
MW402.52 g/mol
LogP4.81
Rot. Bonds7

About 4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]benzamide

4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]benzamide (PubChem CID 16556080) has the molecular formula C23H22N4OS and a molecular weight of 402.52 g/mol. Its IUPAC name is 4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]benzamide.

Molecular Properties

Compound Name4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]benzamide
PubChem CID16556080
Molecular FormulaC23H22N4OS
Molecular Weight402.52 g/mol
Exact Mass402.15
IUPAC Name4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]benzamide
SMILESCc1cc(C)nc(SCc2ccc(C(=O)N/N=C/C=C/c3ccccc3)cc2)n1
InChIInChI=1S/C23H22N4OS/c1-17-15-18(2)26-23(25-17)29-16-20-10-12-21(13-11-20)22(28)27-24-14-6-9-19-7-4-3-5-8-19/h3-15H,16H2,1-2H3,(H,27,28)/b9-6+,24-14+
InChIKeyPDSWTELKLXMJOF-XWJCGCQVSA-N
XLogP4.81
TPSA67.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 6861951
CID 6861951
CID 24435409
CID 24435409
CID 851612
CID 851612
CID 851616
CID 851616
CID 977424
CID 977424
CID 1252850
CID 1252850
CID 1519951
CID 1519951
CID 2359654
CID 2359654
CID 3167227
CID 3167227
CID 3691022
CID 3691022
CID 5858430
CID 5858430
CID 6861955
CID 6861955

Frequently Asked Questions

What is the IUPAC name of 4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]benzamide?
The IUPAC name of 4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]benzamide (CID 16556080) is 4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]benzamide.
What is the SMILES notation for 4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]benzamide?
The canonical SMILES for 4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]benzamide is Cc1cc(C)nc(SCc2ccc(C(=O)N/N=C/C=C/c3ccccc3)cc2)n1.
What is the InChIKey of 4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]benzamide?
The InChIKey is PDSWTELKLXMJOF-XWJCGCQVSA-N. The full InChI is InChI=1S/C23H22N4OS/c1-17-15-18(2)26-23(25-17)29-16-20-10-12-21(13-11-20)22(28)27-24-14-6-9-19-7-4-3-5-8-19/h3-15H,16H2,1-2H3,(H,27,28)/b9-6+,24-14+.
What are the key properties of 4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]benzamide?
4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]benzamide has a molecular weight of 402.52 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]benzamide is sourced from PubChem (CID 16556080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).