N-(cyanomethyl)-2-(3,4-dichlorophenyl)sulfanylacetamide

C10H8Cl2N2OS — CID 71995493

IUPACN-(cyanomethyl)-2-(3,4-dichlorophenyl)sulfanylacetamide
SMILESN#CCNC(=O)CSc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H8Cl2N2OS/c11-8-2-1-7(5-9(8)12)16-6-10(15)14-4-3-13/h1-2,5H,4,6H2,(H,14,15)
InChIKeyVVLDDHPOZHCKJF-UHFFFAOYSA-N
MW275.16 g/mol
LogP2.73
Rot. Bonds4

About N-(cyanomethyl)-2-(3,4-dichlorophenyl)sulfanylacetamide

N-(cyanomethyl)-2-(3,4-dichlorophenyl)sulfanylacetamide (PubChem CID 71995493) has the molecular formula C10H8Cl2N2OS and a molecular weight of 275.16 g/mol. Its IUPAC name is N-(cyanomethyl)-2-(3,4-dichlorophenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2-(3,4-dichlorophenyl)sulfanylacetamide
PubChem CID71995493
Molecular FormulaC10H8Cl2N2OS
Molecular Weight275.16 g/mol
Exact Mass273.97
IUPAC NameN-(cyanomethyl)-2-(3,4-dichlorophenyl)sulfanylacetamide
SMILESN#CCNC(=O)CSc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H8Cl2N2OS/c11-8-2-1-7(5-9(8)12)16-6-10(15)14-4-3-13/h1-2,5H,4,6H2,(H,14,15)
InChIKeyVVLDDHPOZHCKJF-UHFFFAOYSA-N
XLogP2.73
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.16
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dichlorophenyl)sulfanyl-N,N-di(propan-2-yl)acetamide
CID 1486391
2-(4-chlorophenyl)sulfanyl-N-(2-cyanoethyl)acetamide
CID 7816400
2-[3-chloro-4-(hydroxymethyl)phenyl]sulfanyl-N-propylacetamide
CID 114234815
(3,4-dichlorophenyl) N-(cyanomethyl)carbamate
CID 116819787
N-(cyanomethyl)-N'-(3,4-dichlorophenyl)oxamide
CID 43315781
2-(4-amino-3-methylphenyl)sulfanyl-N-(3,4-dichlorophenyl)acetamide
CID 79128491
2-(5-amino-2-methylphenyl)sulfanyl-N-(cyanomethyl)acetamide
CID 79141432
2-(3,4-dimethylphenyl)sulfanyl-N-prop-2-ynylacetamide
CID 26579620
2-[[2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylacetyl]amino]-N-methylacetamide
CID 8789728
2-(4-amino-3-chlorophenyl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 79149534
2-chloro-5-(2-hydrazinyl-2-oxoethyl)sulfanylbenzoic acid
CID 82365787
2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide
CID 7744021

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-(3,4-dichlorophenyl)sulfanylacetamide?
The IUPAC name of N-(cyanomethyl)-2-(3,4-dichlorophenyl)sulfanylacetamide (CID 71995493) is N-(cyanomethyl)-2-(3,4-dichlorophenyl)sulfanylacetamide.
What is the SMILES notation for N-(cyanomethyl)-2-(3,4-dichlorophenyl)sulfanylacetamide?
The canonical SMILES for N-(cyanomethyl)-2-(3,4-dichlorophenyl)sulfanylacetamide is N#CCNC(=O)CSc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-(cyanomethyl)-2-(3,4-dichlorophenyl)sulfanylacetamide?
The InChIKey is VVLDDHPOZHCKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl2N2OS/c11-8-2-1-7(5-9(8)12)16-6-10(15)14-4-3-13/h1-2,5H,4,6H2,(H,14,15).
What are the key properties of N-(cyanomethyl)-2-(3,4-dichlorophenyl)sulfanylacetamide?
N-(cyanomethyl)-2-(3,4-dichlorophenyl)sulfanylacetamide has a molecular weight of 275.16 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2-(3,4-dichlorophenyl)sulfanylacetamide is sourced from PubChem (CID 71995493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).