N-[2-(3-aminoprop-1-ynyl)phenyl]-4-methylsulfanylbenzamide

C17H16N2OS — CID 79214095

IUPACN-[2-(3-aminoprop-1-ynyl)phenyl]-4-methylsulfanylbenzamide
SMILESCSc1ccc(C(=O)Nc2ccccc2C#CCN)cc1
InChIInChI=1S/C17H16N2OS/c1-21-15-10-8-14(9-11-15)17(20)19-16-7-3-2-5-13(16)6-4-12-18/h2-3,5,7-11H,12,18H2,1H3,(H,19,20)
InChIKeyLEXCLWQNCRZVDL-UHFFFAOYSA-N
MW296.40 g/mol
LogP2.97
Rot. Bonds3

About N-[2-(3-aminoprop-1-ynyl)phenyl]-4-methylsulfanylbenzamide

N-[2-(3-aminoprop-1-ynyl)phenyl]-4-methylsulfanylbenzamide (PubChem CID 79214095) has the molecular formula C17H16N2OS and a molecular weight of 296.40 g/mol. Its IUPAC name is N-[2-(3-aminoprop-1-ynyl)phenyl]-4-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-[2-(3-aminoprop-1-ynyl)phenyl]-4-methylsulfanylbenzamide
PubChem CID79214095
Molecular FormulaC17H16N2OS
Molecular Weight296.40 g/mol
Exact Mass296.10
IUPAC NameN-[2-(3-aminoprop-1-ynyl)phenyl]-4-methylsulfanylbenzamide
SMILESCSc1ccc(C(=O)Nc2ccccc2C#CCN)cc1
InChIInChI=1S/C17H16N2OS/c1-21-15-10-8-14(9-11-15)17(20)19-16-7-3-2-5-13(16)6-4-12-18/h2-3,5,7-11H,12,18H2,1H3,(H,19,20)
InChIKeyLEXCLWQNCRZVDL-UHFFFAOYSA-N
XLogP2.97
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3-aminoprop-1-ynyl)phenyl]-4-methylsulfanylbenzamide
CID 79214098
N-[2-(3-aminoprop-1-ynyl)phenyl]-3-chloro-5-methylbenzamide
CID 81315690
2-[2-[(4-methylsulfanylbenzoyl)amino]phenyl]acetic acid
CID 62536865
N-[2-(3-aminoprop-1-ynyl)phenyl]-2-methoxybenzamide
CID 60802368
4-hydroxy-N-[2-(3-hydroxyprop-1-ynyl)phenyl]benzamide
CID 60802926
N-[2-(3-aminoprop-1-ynyl)phenyl]thiophene-2-carboxamide
CID 54923009
3-(3-aminoprop-1-ynyl)-N-(4-methylsulfanylphenyl)pyridine-2-carboxamide
CID 107523480
N-[2-(3-aminoprop-1-ynyl)phenyl]-2-ethylbutanamide
CID 60804807
N-[2-(3-aminoprop-1-ynyl)phenyl]thiadiazole-5-carboxamide
CID 65215727
N-[2-(3-hydroxyprop-1-ynyl)phenyl]-4-methoxybenzamide
CID 60802229
N-[2-(3-aminoprop-1-ynyl)phenyl]-4-fluoro-2-hydroxybenzamide
CID 107016183
N-[2-(3-aminoprop-1-ynyl)phenyl]-5-methylpyrazine-2-carboxamide
CID 62201045

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-aminoprop-1-ynyl)phenyl]-4-methylsulfanylbenzamide?
The IUPAC name of N-[2-(3-aminoprop-1-ynyl)phenyl]-4-methylsulfanylbenzamide (CID 79214095) is N-[2-(3-aminoprop-1-ynyl)phenyl]-4-methylsulfanylbenzamide.
What is the SMILES notation for N-[2-(3-aminoprop-1-ynyl)phenyl]-4-methylsulfanylbenzamide?
The canonical SMILES for N-[2-(3-aminoprop-1-ynyl)phenyl]-4-methylsulfanylbenzamide is CSc1ccc(C(=O)Nc2ccccc2C#CCN)cc1.
What is the InChIKey of N-[2-(3-aminoprop-1-ynyl)phenyl]-4-methylsulfanylbenzamide?
The InChIKey is LEXCLWQNCRZVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2OS/c1-21-15-10-8-14(9-11-15)17(20)19-16-7-3-2-5-13(16)6-4-12-18/h2-3,5,7-11H,12,18H2,1H3,(H,19,20).
What are the key properties of N-[2-(3-aminoprop-1-ynyl)phenyl]-4-methylsulfanylbenzamide?
N-[2-(3-aminoprop-1-ynyl)phenyl]-4-methylsulfanylbenzamide has a molecular weight of 296.40 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-aminoprop-1-ynyl)phenyl]-4-methylsulfanylbenzamide is sourced from PubChem (CID 79214095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).