N-[(2-aminophenyl)methyl]-N-propylthiane-2-carboxamide

C16H24N2OS — CID 80594163

IUPACN-[(2-aminophenyl)methyl]-N-propylthiane-2-carboxamide
SMILESCCCN(Cc1ccccc1N)C(=O)C1CCCCS1
InChIInChI=1S/C16H24N2OS/c1-2-10-18(12-13-7-3-4-8-14(13)17)16(19)15-9-5-6-11-20-15/h3-4,7-8,15H,2,5-6,9-12,17H2,1H3
InChIKeyGJFGCZGAMKIITK-UHFFFAOYSA-N
MW292.45 g/mol
LogP3.29
Rot. Bonds5

About N-[(2-aminophenyl)methyl]-N-propylthiane-2-carboxamide

N-[(2-aminophenyl)methyl]-N-propylthiane-2-carboxamide (PubChem CID 80594163) has the molecular formula C16H24N2OS and a molecular weight of 292.45 g/mol. Its IUPAC name is N-[(2-aminophenyl)methyl]-N-propylthiane-2-carboxamide.

Molecular Properties

Compound NameN-[(2-aminophenyl)methyl]-N-propylthiane-2-carboxamide
PubChem CID80594163
Molecular FormulaC16H24N2OS
Molecular Weight292.45 g/mol
Exact Mass292.16
IUPAC NameN-[(2-aminophenyl)methyl]-N-propylthiane-2-carboxamide
SMILESCCCN(Cc1ccccc1N)C(=O)C1CCCCS1
InChIInChI=1S/C16H24N2OS/c1-2-10-18(12-13-7-3-4-8-14(13)17)16(19)15-9-5-6-11-20-15/h3-4,7-8,15H,2,5-6,9-12,17H2,1H3
InChIKeyGJFGCZGAMKIITK-UHFFFAOYSA-N
XLogP3.29
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2-aminophenyl)methyl]-N-propylthiane-2-carboxamide?
The IUPAC name of N-[(2-aminophenyl)methyl]-N-propylthiane-2-carboxamide (CID 80594163) is N-[(2-aminophenyl)methyl]-N-propylthiane-2-carboxamide.
What is the SMILES notation for N-[(2-aminophenyl)methyl]-N-propylthiane-2-carboxamide?
The canonical SMILES for N-[(2-aminophenyl)methyl]-N-propylthiane-2-carboxamide is CCCN(Cc1ccccc1N)C(=O)C1CCCCS1.
What is the InChIKey of N-[(2-aminophenyl)methyl]-N-propylthiane-2-carboxamide?
The InChIKey is GJFGCZGAMKIITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2OS/c1-2-10-18(12-13-7-3-4-8-14(13)17)16(19)15-9-5-6-11-20-15/h3-4,7-8,15H,2,5-6,9-12,17H2,1H3.
What are the key properties of N-[(2-aminophenyl)methyl]-N-propylthiane-2-carboxamide?
N-[(2-aminophenyl)methyl]-N-propylthiane-2-carboxamide has a molecular weight of 292.45 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-aminophenyl)methyl]-N-propylthiane-2-carboxamide is sourced from PubChem (CID 80594163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).