4-propan-2-yl-N-(pyridin-3-ylmethylcarbamothioyl)benzamide

C17H19N3OS — CID 880171

IUPAC4-propan-2-yl-N-(pyridin-3-ylmethylcarbamothioyl)benzamide
SMILESCC(C)c1ccc(C(=O)NC(=S)NCc2cccnc2)cc1
InChIInChI=1S/C17H19N3OS/c1-12(2)14-5-7-15(8-6-14)16(21)20-17(22)19-11-13-4-3-9-18-10-13/h3-10,12H,11H2,1-2H3,(H2,19,20,21,22)
InChIKeySXWZAVQPSKTIOC-UHFFFAOYSA-N
MW313.43 g/mol
LogP3.01
Rot. Bonds4

About 4-propan-2-yl-N-(pyridin-3-ylmethylcarbamothioyl)benzamide

4-propan-2-yl-N-(pyridin-3-ylmethylcarbamothioyl)benzamide (PubChem CID 880171) has the molecular formula C17H19N3OS and a molecular weight of 313.43 g/mol. Its IUPAC name is 4-propan-2-yl-N-(pyridin-3-ylmethylcarbamothioyl)benzamide.

Molecular Properties

Compound Name4-propan-2-yl-N-(pyridin-3-ylmethylcarbamothioyl)benzamide
PubChem CID880171
Molecular FormulaC17H19N3OS
Molecular Weight313.43 g/mol
Exact Mass313.12
IUPAC Name4-propan-2-yl-N-(pyridin-3-ylmethylcarbamothioyl)benzamide
SMILESCC(C)c1ccc(C(=O)NC(=S)NCc2cccnc2)cc1
InChIInChI=1S/C17H19N3OS/c1-12(2)14-5-7-15(8-6-14)16(21)20-17(22)19-11-13-4-3-9-18-10-13/h3-10,12H,11H2,1-2H3,(H2,19,20,21,22)
InChIKeySXWZAVQPSKTIOC-UHFFFAOYSA-N
XLogP3.01
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 53.01
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 4-propan-2-yl-N-(pyridin-3-ylmethylcarbamothioyl)benzamide?
The IUPAC name of 4-propan-2-yl-N-(pyridin-3-ylmethylcarbamothioyl)benzamide (CID 880171) is 4-propan-2-yl-N-(pyridin-3-ylmethylcarbamothioyl)benzamide.
What is the SMILES notation for 4-propan-2-yl-N-(pyridin-3-ylmethylcarbamothioyl)benzamide?
The canonical SMILES for 4-propan-2-yl-N-(pyridin-3-ylmethylcarbamothioyl)benzamide is CC(C)c1ccc(C(=O)NC(=S)NCc2cccnc2)cc1.
What is the InChIKey of 4-propan-2-yl-N-(pyridin-3-ylmethylcarbamothioyl)benzamide?
The InChIKey is SXWZAVQPSKTIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3OS/c1-12(2)14-5-7-15(8-6-14)16(21)20-17(22)19-11-13-4-3-9-18-10-13/h3-10,12H,11H2,1-2H3,(H2,19,20,21,22).
What are the key properties of 4-propan-2-yl-N-(pyridin-3-ylmethylcarbamothioyl)benzamide?
4-propan-2-yl-N-(pyridin-3-ylmethylcarbamothioyl)benzamide has a molecular weight of 313.43 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-N-(pyridin-3-ylmethylcarbamothioyl)benzamide is sourced from PubChem (CID 880171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).