N-[4-[2-amino-4-(cyanomethoxy)phenyl]sulfanylphenyl]acetamide

C16H15N3O2S — CID 67249992

IUPACN-[4-[2-amino-4-(cyanomethoxy)phenyl]sulfanylphenyl]acetamide
SMILESCC(=O)Nc1ccc(Sc2ccc(OCC#N)cc2N)cc1
InChIInChI=1S/C16H15N3O2S/c1-11(20)19-12-2-5-14(6-3-12)22-16-7-4-13(10-15(16)18)21-9-8-17/h2-7,10H,9,18H2,1H3,(H,19,20)
InChIKeyYRHIIOWLLSYTCE-UHFFFAOYSA-N
MW313.38 g/mol
LogP3.28
Rot. Bonds5

About N-[4-[2-amino-4-(cyanomethoxy)phenyl]sulfanylphenyl]acetamide

N-[4-[2-amino-4-(cyanomethoxy)phenyl]sulfanylphenyl]acetamide (PubChem CID 67249992) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is N-[4-[2-amino-4-(cyanomethoxy)phenyl]sulfanylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-amino-4-(cyanomethoxy)phenyl]sulfanylphenyl]acetamide
PubChem CID67249992
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC NameN-[4-[2-amino-4-(cyanomethoxy)phenyl]sulfanylphenyl]acetamide
SMILESCC(=O)Nc1ccc(Sc2ccc(OCC#N)cc2N)cc1
InChIInChI=1S/C16H15N3O2S/c1-11(20)19-12-2-5-14(6-3-12)22-16-7-4-13(10-15(16)18)21-9-8-17/h2-7,10H,9,18H2,1H3,(H,19,20)
InChIKeyYRHIIOWLLSYTCE-UHFFFAOYSA-N
XLogP3.28
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(cyanomethoxy)phenyl]acetamide
CID 43093084
4-acetamido-N-[3-amino-4-(4-hydroxyphenyl)sulfanylphenyl]benzamide
CID 67040240
3-amino-N-[4-(cyanomethoxy)phenyl]butanamide
CID 61248145
N-[4-(2-amino-4-fluoro-5-methoxyphenyl)sulfanylphenyl]acetamide
CID 63600011
cyanomethyl 4-acetamidobenzoate
CID 2397740
N-[4-(cyanomethoxy)phenyl]pyridine-2-carboxamide
CID 30874024
N-[4-(3-amino-4-methylphenyl)sulfanylphenyl]acetamide
CID 62910785
N-[4-(4-acetamido-3-aminophenyl)sulfanylphenyl]acetamide
CID 70625915
2-bromo-N-[4-(cyanomethoxy)phenyl]acetamide
CID 63679924
2-hydroxyethyl N-[4-(cyanomethoxy)phenyl]carbamate
CID 79345574
N-[4-[[3,5-dichloro-4-(cyanomethoxy)phenyl]sulfanylcarbamoylamino]phenyl]acetamide
CID 18476476
N-[4-(cyanomethoxy)phenyl]-2-methylpentanamide
CID 43242605

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-amino-4-(cyanomethoxy)phenyl]sulfanylphenyl]acetamide?
The IUPAC name of N-[4-[2-amino-4-(cyanomethoxy)phenyl]sulfanylphenyl]acetamide (CID 67249992) is N-[4-[2-amino-4-(cyanomethoxy)phenyl]sulfanylphenyl]acetamide.
What is the SMILES notation for N-[4-[2-amino-4-(cyanomethoxy)phenyl]sulfanylphenyl]acetamide?
The canonical SMILES for N-[4-[2-amino-4-(cyanomethoxy)phenyl]sulfanylphenyl]acetamide is CC(=O)Nc1ccc(Sc2ccc(OCC#N)cc2N)cc1.
What is the InChIKey of N-[4-[2-amino-4-(cyanomethoxy)phenyl]sulfanylphenyl]acetamide?
The InChIKey is YRHIIOWLLSYTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S/c1-11(20)19-12-2-5-14(6-3-12)22-16-7-4-13(10-15(16)18)21-9-8-17/h2-7,10H,9,18H2,1H3,(H,19,20).
What are the key properties of N-[4-[2-amino-4-(cyanomethoxy)phenyl]sulfanylphenyl]acetamide?
N-[4-[2-amino-4-(cyanomethoxy)phenyl]sulfanylphenyl]acetamide has a molecular weight of 313.38 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-amino-4-(cyanomethoxy)phenyl]sulfanylphenyl]acetamide is sourced from PubChem (CID 67249992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).