3-methyl-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide

C21H19N3OS — CID 1313119

IUPAC3-methyl-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide
SMILESCc1cccc(C(=O)NC(=S)Nc2ccc(Cc3ccncc3)cc2)c1
InChIInChI=1S/C21H19N3OS/c1-15-3-2-4-18(13-15)20(25)24-21(26)23-19-7-5-16(6-8-19)14-17-9-11-22-12-10-17/h2-13H,14H2,1H3,(H2,23,24,25,26)
InChIKeyWVHCLZPALYLBHE-UHFFFAOYSA-N
MW361.47 g/mol
LogP4.11
Rot. Bonds4

About 3-methyl-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide

3-methyl-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide (PubChem CID 1313119) has the molecular formula C21H19N3OS and a molecular weight of 361.47 g/mol. Its IUPAC name is 3-methyl-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide
PubChem CID1313119
Molecular FormulaC21H19N3OS
Molecular Weight361.47 g/mol
Exact Mass361.12
IUPAC Name3-methyl-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide
SMILESCc1cccc(C(=O)NC(=S)Nc2ccc(Cc3ccncc3)cc2)c1
InChIInChI=1S/C21H19N3OS/c1-15-3-2-4-18(13-15)20(25)24-21(26)23-19-7-5-16(6-8-19)14-17-9-11-22-12-10-17/h2-13H,14H2,1H3,(H2,23,24,25,26)
InChIKeyWVHCLZPALYLBHE-UHFFFAOYSA-N
XLogP4.11
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-methyl-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide (CID 1313119) is 3-methyl-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-methyl-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-methyl-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide is Cc1cccc(C(=O)NC(=S)Nc2ccc(Cc3ccncc3)cc2)c1.
What is the InChIKey of 3-methyl-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide?
The InChIKey is WVHCLZPALYLBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3OS/c1-15-3-2-4-18(13-15)20(25)24-21(26)23-19-7-5-16(6-8-19)14-17-9-11-22-12-10-17/h2-13H,14H2,1H3,(H2,23,24,25,26).
What are the key properties of 3-methyl-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide?
3-methyl-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide has a molecular weight of 361.47 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 1313119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).