2-methyl-N-[methyl(2-pyridin-2-ylethyl)carbamothioyl]benzamide

C17H19N3OS — CID 2373723

IUPAC2-methyl-N-[methyl(2-pyridin-2-ylethyl)carbamothioyl]benzamide
SMILESCc1ccccc1C(=O)NC(=S)N(C)CCc1ccccn1
InChIInChI=1S/C17H19N3OS/c1-13-7-3-4-9-15(13)16(21)19-17(22)20(2)12-10-14-8-5-6-11-18-14/h3-9,11H,10,12H2,1-2H3,(H,19,21,22)
InChIKeyDKYQNXVTHXTNJP-UHFFFAOYSA-N
MW313.43 g/mol
LogP2.58
Rot. Bonds4

About 2-methyl-N-[methyl(2-pyridin-2-ylethyl)carbamothioyl]benzamide

2-methyl-N-[methyl(2-pyridin-2-ylethyl)carbamothioyl]benzamide (PubChem CID 2373723) has the molecular formula C17H19N3OS and a molecular weight of 313.43 g/mol. Its IUPAC name is 2-methyl-N-[methyl(2-pyridin-2-ylethyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name2-methyl-N-[methyl(2-pyridin-2-ylethyl)carbamothioyl]benzamide
PubChem CID2373723
Molecular FormulaC17H19N3OS
Molecular Weight313.43 g/mol
Exact Mass313.12
IUPAC Name2-methyl-N-[methyl(2-pyridin-2-ylethyl)carbamothioyl]benzamide
SMILESCc1ccccc1C(=O)NC(=S)N(C)CCc1ccccn1
InChIInChI=1S/C17H19N3OS/c1-13-7-3-4-9-15(13)16(21)19-17(22)20(2)12-10-14-8-5-6-11-18-14/h3-9,11H,10,12H2,1-2H3,(H,19,21,22)
InChIKeyDKYQNXVTHXTNJP-UHFFFAOYSA-N
XLogP2.58
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 52.58
H-Bond Donors ≤ 51
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 2-methyl-N-[methyl(2-pyridin-2-ylethyl)carbamothioyl]benzamide?
The IUPAC name of 2-methyl-N-[methyl(2-pyridin-2-ylethyl)carbamothioyl]benzamide (CID 2373723) is 2-methyl-N-[methyl(2-pyridin-2-ylethyl)carbamothioyl]benzamide.
What is the SMILES notation for 2-methyl-N-[methyl(2-pyridin-2-ylethyl)carbamothioyl]benzamide?
The canonical SMILES for 2-methyl-N-[methyl(2-pyridin-2-ylethyl)carbamothioyl]benzamide is Cc1ccccc1C(=O)NC(=S)N(C)CCc1ccccn1.
What is the InChIKey of 2-methyl-N-[methyl(2-pyridin-2-ylethyl)carbamothioyl]benzamide?
The InChIKey is DKYQNXVTHXTNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3OS/c1-13-7-3-4-9-15(13)16(21)19-17(22)20(2)12-10-14-8-5-6-11-18-14/h3-9,11H,10,12H2,1-2H3,(H,19,21,22).
What are the key properties of 2-methyl-N-[methyl(2-pyridin-2-ylethyl)carbamothioyl]benzamide?
2-methyl-N-[methyl(2-pyridin-2-ylethyl)carbamothioyl]benzamide has a molecular weight of 313.43 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[methyl(2-pyridin-2-ylethyl)carbamothioyl]benzamide is sourced from PubChem (CID 2373723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).