3-[2-(4-fluorophenyl)ethynyl]-4-(methylaminosulfanyl)benzamide

C16H13FN2OS — CID 172616413

IUPAC3-[2-(4-fluorophenyl)ethynyl]-4-(methylaminosulfanyl)benzamide
SMILESCNSc1ccc(C(N)=O)cc1C#Cc1ccc(F)cc1
InChIInChI=1S/C16H13FN2OS/c1-19-21-15-9-6-13(16(18)20)10-12(15)5-2-11-3-7-14(17)8-4-11/h3-4,6-10,19H,1H3,(H2,18,20)
InChIKeyFJUVVUJPSIHXGD-UHFFFAOYSA-N
MW300.36 g/mol
LogP2.55
Rot. Bonds3

About 3-[2-(4-fluorophenyl)ethynyl]-4-(methylaminosulfanyl)benzamide

3-[2-(4-fluorophenyl)ethynyl]-4-(methylaminosulfanyl)benzamide (PubChem CID 172616413) has the molecular formula C16H13FN2OS and a molecular weight of 300.36 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)ethynyl]-4-(methylaminosulfanyl)benzamide.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)ethynyl]-4-(methylaminosulfanyl)benzamide
PubChem CID172616413
Molecular FormulaC16H13FN2OS
Molecular Weight300.36 g/mol
Exact Mass300.07
IUPAC Name3-[2-(4-fluorophenyl)ethynyl]-4-(methylaminosulfanyl)benzamide
SMILESCNSc1ccc(C(N)=O)cc1C#Cc1ccc(F)cc1
InChIInChI=1S/C16H13FN2OS/c1-19-21-15-9-6-13(16(18)20)10-12(15)5-2-11-3-7-14(17)8-4-11/h3-4,6-10,19H,1H3,(H2,18,20)
InChIKeyFJUVVUJPSIHXGD-UHFFFAOYSA-N
XLogP2.55
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)ethynyl]-4-(methylaminosulfanyl)benzamide?
The IUPAC name of 3-[2-(4-fluorophenyl)ethynyl]-4-(methylaminosulfanyl)benzamide (CID 172616413) is 3-[2-(4-fluorophenyl)ethynyl]-4-(methylaminosulfanyl)benzamide.
What is the SMILES notation for 3-[2-(4-fluorophenyl)ethynyl]-4-(methylaminosulfanyl)benzamide?
The canonical SMILES for 3-[2-(4-fluorophenyl)ethynyl]-4-(methylaminosulfanyl)benzamide is CNSc1ccc(C(N)=O)cc1C#Cc1ccc(F)cc1.
What is the InChIKey of 3-[2-(4-fluorophenyl)ethynyl]-4-(methylaminosulfanyl)benzamide?
The InChIKey is FJUVVUJPSIHXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2OS/c1-19-21-15-9-6-13(16(18)20)10-12(15)5-2-11-3-7-14(17)8-4-11/h3-4,6-10,19H,1H3,(H2,18,20).
What are the key properties of 3-[2-(4-fluorophenyl)ethynyl]-4-(methylaminosulfanyl)benzamide?
3-[2-(4-fluorophenyl)ethynyl]-4-(methylaminosulfanyl)benzamide has a molecular weight of 300.36 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)ethynyl]-4-(methylaminosulfanyl)benzamide is sourced from PubChem (CID 172616413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).