N-(1-phenylpropan-2-yl)pyridine-3-carbothioamide

C15H16N2S — CID 3038091

IUPACN-(1-phenylpropan-2-yl)pyridine-3-carbothioamide
SMILESCC(Cc1ccccc1)NC(=S)c1cccnc1
InChIInChI=1S/C15H16N2S/c1-12(10-13-6-3-2-4-7-13)17-15(18)14-8-5-9-16-11-14/h2-9,11-12H,10H2,1H3,(H,17,18)
InChIKeyMHFWNCHPSFKJJY-UHFFFAOYSA-N
MW256.37 g/mol
LogP2.98
Rot. Bonds4

About N-(1-phenylpropan-2-yl)pyridine-3-carbothioamide

N-(1-phenylpropan-2-yl)pyridine-3-carbothioamide (PubChem CID 3038091) has the molecular formula C15H16N2S and a molecular weight of 256.37 g/mol. Its IUPAC name is N-(1-phenylpropan-2-yl)pyridine-3-carbothioamide.

Molecular Properties

Compound NameN-(1-phenylpropan-2-yl)pyridine-3-carbothioamide
PubChem CID3038091
Molecular FormulaC15H16N2S
Molecular Weight256.37 g/mol
Exact Mass256.10
IUPAC NameN-(1-phenylpropan-2-yl)pyridine-3-carbothioamide
SMILESCC(Cc1ccccc1)NC(=S)c1cccnc1
InChIInChI=1S/C15H16N2S/c1-12(10-13-6-3-2-4-7-13)17-15(18)14-8-5-9-16-11-14/h2-9,11-12H,10H2,1H3,(H,17,18)
InChIKeyMHFWNCHPSFKJJY-UHFFFAOYSA-N
XLogP2.98
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 N-(1-phenylpropan-2-yl)pyridine-3-carbothioamide?
The IUPAC name of N-(1-phenylpropan-2-yl)pyridine-3-carbothioamide (CID 3038091) is N-(1-phenylpropan-2-yl)pyridine-3-carbothioamide.
What is the SMILES notation for N-(1-phenylpropan-2-yl)pyridine-3-carbothioamide?
The canonical SMILES for N-(1-phenylpropan-2-yl)pyridine-3-carbothioamide is CC(Cc1ccccc1)NC(=S)c1cccnc1.
What is the InChIKey of N-(1-phenylpropan-2-yl)pyridine-3-carbothioamide?
The InChIKey is MHFWNCHPSFKJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2S/c1-12(10-13-6-3-2-4-7-13)17-15(18)14-8-5-9-16-11-14/h2-9,11-12H,10H2,1H3,(H,17,18).
What are the key properties of N-(1-phenylpropan-2-yl)pyridine-3-carbothioamide?
N-(1-phenylpropan-2-yl)pyridine-3-carbothioamide has a molecular weight of 256.37 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-phenylpropan-2-yl)pyridine-3-carbothioamide is sourced from PubChem (CID 3038091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).