2-(aminomethyl)-N-(2-prop-2-enylsulfanylphenyl)pyridine-4-carboxamide

C16H17N3OS — CID 114325909

IUPAC2-(aminomethyl)-N-(2-prop-2-enylsulfanylphenyl)pyridine-4-carboxamide
SMILESC=CCSc1ccccc1NC(=O)c1ccnc(CN)c1
InChIInChI=1S/C16H17N3OS/c1-2-9-21-15-6-4-3-5-14(15)19-16(20)12-7-8-18-13(10-12)11-17/h2-8,10H,1,9,11,17H2,(H,19,20)
InChIKeyXJGVVUUPLBPVEV-UHFFFAOYSA-N
MW299.40 g/mol
LogP3.07
Rot. Bonds6

About 2-(aminomethyl)-N-(2-prop-2-enylsulfanylphenyl)pyridine-4-carboxamide

2-(aminomethyl)-N-(2-prop-2-enylsulfanylphenyl)pyridine-4-carboxamide (PubChem CID 114325909) has the molecular formula C16H17N3OS and a molecular weight of 299.40 g/mol. Its IUPAC name is 2-(aminomethyl)-N-(2-prop-2-enylsulfanylphenyl)pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(aminomethyl)-N-(2-prop-2-enylsulfanylphenyl)pyridine-4-carboxamide
PubChem CID114325909
Molecular FormulaC16H17N3OS
Molecular Weight299.40 g/mol
Exact Mass299.11
IUPAC Name2-(aminomethyl)-N-(2-prop-2-enylsulfanylphenyl)pyridine-4-carboxamide
SMILESC=CCSc1ccccc1NC(=O)c1ccnc(CN)c1
InChIInChI=1S/C16H17N3OS/c1-2-9-21-15-6-4-3-5-14(15)19-16(20)12-7-8-18-13(10-12)11-17/h2-8,10H,1,9,11,17H2,(H,19,20)
InChIKeyXJGVVUUPLBPVEV-UHFFFAOYSA-N
XLogP3.07
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-3-chloro-N-(2-prop-2-enylsulfanylphenyl)benzamide
CID 81296027
2-amino-N-(2-prop-2-enylsulfanylphenyl)acetamide
CID 14995592
3-nitro-N-(2-prop-2-enylsulfanylphenyl)benzamide
CID 27990972
4-acetamido-N-(2-prop-2-enylsulfanylphenyl)benzamide
CID 33002746
3-bromo-5-methyl-N-(2-prop-2-enylsulfanylphenyl)benzamide
CID 104851985
4-chloro-3-nitro-N-(2-prop-2-enylsulfanylphenyl)benzamide
CID 27990971
3-oxo-N-(2-prop-2-enylsulfanylphenyl)butanamide
CID 54867229
N-[4-[(2-prop-2-enylsulfanylphenyl)carbamoyl]phenyl]furan-2-carboxamide
CID 26813748
2,3-dimethyl-N-(2-prop-2-enylsulfanylphenyl)-1H-indole-5-carboxamide
CID 46636880
4-amino-N-(2-prop-2-enylsulfanylphenyl)-1H-pyrazole-5-carboxamide
CID 63103213
4-amino-1-ethyl-N-(2-prop-2-enylsulfanylphenyl)pyrazole-5-carboxamide
CID 65357588
ethyl N-(2-prop-2-enylsulfanylphenyl)carbamate
CID 60661108

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-(2-prop-2-enylsulfanylphenyl)pyridine-4-carboxamide?
The IUPAC name of 2-(aminomethyl)-N-(2-prop-2-enylsulfanylphenyl)pyridine-4-carboxamide (CID 114325909) is 2-(aminomethyl)-N-(2-prop-2-enylsulfanylphenyl)pyridine-4-carboxamide.
What is the SMILES notation for 2-(aminomethyl)-N-(2-prop-2-enylsulfanylphenyl)pyridine-4-carboxamide?
The canonical SMILES for 2-(aminomethyl)-N-(2-prop-2-enylsulfanylphenyl)pyridine-4-carboxamide is C=CCSc1ccccc1NC(=O)c1ccnc(CN)c1.
What is the InChIKey of 2-(aminomethyl)-N-(2-prop-2-enylsulfanylphenyl)pyridine-4-carboxamide?
The InChIKey is XJGVVUUPLBPVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OS/c1-2-9-21-15-6-4-3-5-14(15)19-16(20)12-7-8-18-13(10-12)11-17/h2-8,10H,1,9,11,17H2,(H,19,20).
What are the key properties of 2-(aminomethyl)-N-(2-prop-2-enylsulfanylphenyl)pyridine-4-carboxamide?
2-(aminomethyl)-N-(2-prop-2-enylsulfanylphenyl)pyridine-4-carboxamide has a molecular weight of 299.40 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-(2-prop-2-enylsulfanylphenyl)pyridine-4-carboxamide is sourced from PubChem (CID 114325909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).