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

C17H16N2OS — CID 79214098

IUPACN-[4-(3-aminoprop-1-ynyl)phenyl]-4-methylsulfanylbenzamide
SMILESCSc1ccc(C(=O)Nc2ccc(C#CCN)cc2)cc1
InChIInChI=1S/C17H16N2OS/c1-21-16-10-6-14(7-11-16)17(20)19-15-8-4-13(5-9-15)3-2-12-18/h4-11H,12,18H2,1H3,(H,19,20)
InChIKeyHBRCKIABXOPLDH-UHFFFAOYSA-N
MW296.40 g/mol
LogP2.97
Rot. Bonds3

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

N-[4-(3-aminoprop-1-ynyl)phenyl]-4-methylsulfanylbenzamide (PubChem CID 79214098) has the molecular formula C17H16N2OS and a molecular weight of 296.40 g/mol. Its IUPAC name is N-[4-(3-aminoprop-1-ynyl)phenyl]-4-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-[4-(3-aminoprop-1-ynyl)phenyl]-4-methylsulfanylbenzamide
PubChem CID79214098
Molecular FormulaC17H16N2OS
Molecular Weight296.40 g/mol
Exact Mass296.10
IUPAC NameN-[4-(3-aminoprop-1-ynyl)phenyl]-4-methylsulfanylbenzamide
SMILESCSc1ccc(C(=O)Nc2ccc(C#CCN)cc2)cc1
InChIInChI=1S/C17H16N2OS/c1-21-16-10-6-14(7-11-16)17(20)19-15-8-4-13(5-9-15)3-2-12-18/h4-11H,12,18H2,1H3,(H,19,20)
InChIKeyHBRCKIABXOPLDH-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-fluoro-3-methylbenzamide
CID 63211851
4-(3-aminoprop-1-ynyl)-N-(4-fluoro-3-methylphenyl)benzamide
CID 62813798
N-[2-(3-aminoprop-1-ynyl)phenyl]-4-methylsulfanylbenzamide
CID 79214095
N-ethyl-4-[(4-methylsulfanylbenzoyl)amino]benzamide
CID 78892378
4-methylsulfanyl-N-[4-[[4-[(4-methylsulfanylbenzoyl)amino]phenyl]methyl]phenyl]benzamide
CID 43980966
N-(4-iodophenyl)-4-methylsulfanylbenzamide
CID 8571979
3-(3-aminoprop-1-ynyl)-N-(4-methylsulfanylphenyl)pyridine-2-carboxamide
CID 107523480
N-[4-(3-aminoprop-1-ynyl)phenyl]-5-bromothiophene-3-carboxamide
CID 107963980
N-[4-(3-aminoprop-1-ynyl)phenyl]-3-methoxybenzamide
CID 60803244
N-[4-(3-aminoprop-1-ynyl)phenyl]-2-methylbenzamide
CID 60803408
N-[4-(3-aminoprop-1-ynyl)phenyl]-2,6-dimethylpyridine-3-carboxamide
CID 62828528
4-(methoxymethyl)-N-(4-methylsulfanylphenyl)benzamide
CID 9153906

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-aminoprop-1-ynyl)phenyl]-4-methylsulfanylbenzamide?
The IUPAC name of N-[4-(3-aminoprop-1-ynyl)phenyl]-4-methylsulfanylbenzamide (CID 79214098) is N-[4-(3-aminoprop-1-ynyl)phenyl]-4-methylsulfanylbenzamide.
What is the SMILES notation for N-[4-(3-aminoprop-1-ynyl)phenyl]-4-methylsulfanylbenzamide?
The canonical SMILES for N-[4-(3-aminoprop-1-ynyl)phenyl]-4-methylsulfanylbenzamide is CSc1ccc(C(=O)Nc2ccc(C#CCN)cc2)cc1.
What is the InChIKey of N-[4-(3-aminoprop-1-ynyl)phenyl]-4-methylsulfanylbenzamide?
The InChIKey is HBRCKIABXOPLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2OS/c1-21-16-10-6-14(7-11-16)17(20)19-15-8-4-13(5-9-15)3-2-12-18/h4-11H,12,18H2,1H3,(H,19,20).
What are the key properties of N-[4-(3-aminoprop-1-ynyl)phenyl]-4-methylsulfanylbenzamide?
N-[4-(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-[4-(3-aminoprop-1-ynyl)phenyl]-4-methylsulfanylbenzamide is sourced from PubChem (CID 79214098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).