2-(4-amino-3-cyanophenyl)sulfanyl-N-propan-2-ylacetamide

C12H15N3OS — CID 114233216

IUPAC2-(4-amino-3-cyanophenyl)sulfanyl-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CSc1ccc(N)c(C#N)c1
InChIInChI=1S/C12H15N3OS/c1-8(2)15-12(16)7-17-10-3-4-11(14)9(5-10)6-13/h3-5,8H,7,14H2,1-2H3,(H,15,16)
InChIKeyZXHJKGDUPTZBNB-UHFFFAOYSA-N
MW249.34 g/mol
LogP1.76
Rot. Bonds4

About 2-(4-amino-3-cyanophenyl)sulfanyl-N-propan-2-ylacetamide

2-(4-amino-3-cyanophenyl)sulfanyl-N-propan-2-ylacetamide (PubChem CID 114233216) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is 2-(4-amino-3-cyanophenyl)sulfanyl-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-(4-amino-3-cyanophenyl)sulfanyl-N-propan-2-ylacetamide
PubChem CID114233216
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Name2-(4-amino-3-cyanophenyl)sulfanyl-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CSc1ccc(N)c(C#N)c1
InChIInChI=1S/C12H15N3OS/c1-8(2)15-12(16)7-17-10-3-4-11(14)9(5-10)6-13/h3-5,8H,7,14H2,1-2H3,(H,15,16)
InChIKeyZXHJKGDUPTZBNB-UHFFFAOYSA-N
XLogP1.76
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-amino-5-chlorophenyl)sulfanyl-N-propan-2-ylacetamide
CID 79528068
2-(4-amino-3-methylphenyl)sulfanyl-N-(5-methylhexan-2-yl)acetamide
CID 79148077
methyl 4-amino-3-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 114234207
2-(4-amino-3-chlorophenyl)sulfanyl-N-(3-methylbutan-2-yl)acetamide
CID 79149634
2-(4-amino-3-methylphenyl)sulfanyl-N-(3-cyanothiophen-2-yl)acetamide
CID 79147880
2-(2-amino-4-methylphenyl)sulfanyl-N-propan-2-ylacetamide
CID 43302733
2-[3-(1-hydroxyethyl)phenyl]sulfanyl-N-propan-2-ylacetamide
CID 64665108
2-(3-cyanoquinolin-2-yl)sulfanyl-N-propan-2-ylacetamide
CID 1433839
2-(4-amino-3-methylphenyl)sulfanyl-N-(4-cyanophenyl)acetamide
CID 79128325
2-amino-5-[2-(propan-2-ylamino)acetyl]benzonitrile;hydrochloride
CID 141379543
2-(4-amino-3-methylphenyl)sulfanyl-N-(3-cyanophenyl)acetamide
CID 79126956
2-(4-amino-3-methylphenyl)sulfanyl-N-(1-cyanocyclopentyl)acetamide
CID 79148726

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-3-cyanophenyl)sulfanyl-N-propan-2-ylacetamide?
The IUPAC name of 2-(4-amino-3-cyanophenyl)sulfanyl-N-propan-2-ylacetamide (CID 114233216) is 2-(4-amino-3-cyanophenyl)sulfanyl-N-propan-2-ylacetamide.
What is the SMILES notation for 2-(4-amino-3-cyanophenyl)sulfanyl-N-propan-2-ylacetamide?
The canonical SMILES for 2-(4-amino-3-cyanophenyl)sulfanyl-N-propan-2-ylacetamide is CC(C)NC(=O)CSc1ccc(N)c(C#N)c1.
What is the InChIKey of 2-(4-amino-3-cyanophenyl)sulfanyl-N-propan-2-ylacetamide?
The InChIKey is ZXHJKGDUPTZBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-8(2)15-12(16)7-17-10-3-4-11(14)9(5-10)6-13/h3-5,8H,7,14H2,1-2H3,(H,15,16).
What are the key properties of 2-(4-amino-3-cyanophenyl)sulfanyl-N-propan-2-ylacetamide?
2-(4-amino-3-cyanophenyl)sulfanyl-N-propan-2-ylacetamide has a molecular weight of 249.34 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-3-cyanophenyl)sulfanyl-N-propan-2-ylacetamide is sourced from PubChem (CID 114233216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).