N,N-bis(cyanomethyl)-2-phenylsulfanylacetamide

C12H11N3OS — CID 797843

IUPACN,N-bis(cyanomethyl)-2-phenylsulfanylacetamide
SMILESN#CCN(CC#N)C(=O)CSc1ccccc1
InChIInChI=1S/C12H11N3OS/c13-6-8-15(9-7-14)12(16)10-17-11-4-2-1-3-5-11/h1-5H,8-10H2
InChIKeyRALYXMDYEVCHAM-UHFFFAOYSA-N
MW245.31 g/mol
LogP1.65
Rot. Bonds5

About N,N-bis(cyanomethyl)-2-phenylsulfanylacetamide

N,N-bis(cyanomethyl)-2-phenylsulfanylacetamide (PubChem CID 797843) has the molecular formula C12H11N3OS and a molecular weight of 245.31 g/mol. Its IUPAC name is N,N-bis(cyanomethyl)-2-phenylsulfanylacetamide.

Molecular Properties

Compound NameN,N-bis(cyanomethyl)-2-phenylsulfanylacetamide
PubChem CID797843
Molecular FormulaC12H11N3OS
Molecular Weight245.31 g/mol
Exact Mass245.06
IUPAC NameN,N-bis(cyanomethyl)-2-phenylsulfanylacetamide
SMILESN#CCN(CC#N)C(=O)CSc1ccccc1
InChIInChI=1S/C12H11N3OS/c13-6-8-15(9-7-14)12(16)10-17-11-4-2-1-3-5-11/h1-5H,8-10H2
InChIKeyRALYXMDYEVCHAM-UHFFFAOYSA-N
XLogP1.65
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.31
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-bis(cyanomethyl)-2-phenylsulfanylacetamide?
The IUPAC name of N,N-bis(cyanomethyl)-2-phenylsulfanylacetamide (CID 797843) is N,N-bis(cyanomethyl)-2-phenylsulfanylacetamide.
What is the SMILES notation for N,N-bis(cyanomethyl)-2-phenylsulfanylacetamide?
The canonical SMILES for N,N-bis(cyanomethyl)-2-phenylsulfanylacetamide is N#CCN(CC#N)C(=O)CSc1ccccc1.
What is the InChIKey of N,N-bis(cyanomethyl)-2-phenylsulfanylacetamide?
The InChIKey is RALYXMDYEVCHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3OS/c13-6-8-15(9-7-14)12(16)10-17-11-4-2-1-3-5-11/h1-5H,8-10H2.
What are the key properties of N,N-bis(cyanomethyl)-2-phenylsulfanylacetamide?
N,N-bis(cyanomethyl)-2-phenylsulfanylacetamide has a molecular weight of 245.31 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(cyanomethyl)-2-phenylsulfanylacetamide is sourced from PubChem (CID 797843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).