N'-(2-aminophenyl)-4-[2-(trimethyl-λ4-sulfanyl)ethynyl]benzenecarboximidamide

C18H21N3S — CID 67559657

IUPACN'-(2-aminophenyl)-4-[2-(trimethyl-λ4-sulfanyl)ethynyl]benzenecarboximidamide
SMILESCS(C)(C)C#Cc1ccc(/C(N)=N/c2ccccc2N)cc1
InChIInChI=1S/C18H21N3S/c1-22(2,3)13-12-14-8-10-15(11-9-14)18(20)21-17-7-5-4-6-16(17)19/h4-11H,19H2,1-3H3,(H2,20,21)
InChIKeyUBXABMKWLPXZFE-UHFFFAOYSA-N
MW311.45 g/mol
LogP3.31
Rot. Bonds2

About N'-(2-aminophenyl)-4-[2-(trimethyl-λ4-sulfanyl)ethynyl]benzenecarboximidamide

N'-(2-aminophenyl)-4-[2-(trimethyl-λ4-sulfanyl)ethynyl]benzenecarboximidamide (PubChem CID 67559657) has the molecular formula C18H21N3S and a molecular weight of 311.45 g/mol. Its IUPAC name is N'-(2-aminophenyl)-4-[2-(trimethyl-λ4-sulfanyl)ethynyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-(2-aminophenyl)-4-[2-(trimethyl-λ4-sulfanyl)ethynyl]benzenecarboximidamide
PubChem CID67559657
Molecular FormulaC18H21N3S
Molecular Weight311.45 g/mol
Exact Mass311.15
IUPAC NameN'-(2-aminophenyl)-4-[2-(trimethyl-λ4-sulfanyl)ethynyl]benzenecarboximidamide
SMILESCS(C)(C)C#Cc1ccc(/C(N)=N/c2ccccc2N)cc1
InChIInChI=1S/C18H21N3S/c1-22(2,3)13-12-14-8-10-15(11-9-14)18(20)21-17-7-5-4-6-16(17)19/h4-11H,19H2,1-3H3,(H2,20,21)
InChIKeyUBXABMKWLPXZFE-UHFFFAOYSA-N
XLogP3.31
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(2-aminophenyl)-4-[2-(trimethyl-λ4-sulfanyl)ethynyl]benzenecarboximidamide?
The IUPAC name of N'-(2-aminophenyl)-4-[2-(trimethyl-λ4-sulfanyl)ethynyl]benzenecarboximidamide (CID 67559657) is N'-(2-aminophenyl)-4-[2-(trimethyl-λ4-sulfanyl)ethynyl]benzenecarboximidamide.
What is the SMILES notation for N'-(2-aminophenyl)-4-[2-(trimethyl-λ4-sulfanyl)ethynyl]benzenecarboximidamide?
The canonical SMILES for N'-(2-aminophenyl)-4-[2-(trimethyl-λ4-sulfanyl)ethynyl]benzenecarboximidamide is CS(C)(C)C#Cc1ccc(/C(N)=N/c2ccccc2N)cc1.
What is the InChIKey of N'-(2-aminophenyl)-4-[2-(trimethyl-λ4-sulfanyl)ethynyl]benzenecarboximidamide?
The InChIKey is UBXABMKWLPXZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3S/c1-22(2,3)13-12-14-8-10-15(11-9-14)18(20)21-17-7-5-4-6-16(17)19/h4-11H,19H2,1-3H3,(H2,20,21).
What are the key properties of N'-(2-aminophenyl)-4-[2-(trimethyl-λ4-sulfanyl)ethynyl]benzenecarboximidamide?
N'-(2-aminophenyl)-4-[2-(trimethyl-λ4-sulfanyl)ethynyl]benzenecarboximidamide has a molecular weight of 311.45 g/mol, XLogP of 3.31, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-aminophenyl)-4-[2-(trimethyl-λ4-sulfanyl)ethynyl]benzenecarboximidamide is sourced from PubChem (CID 67559657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).