1-cyano-N-(2,3-dichlorophenyl)methanethioamide

C8H4Cl2N2S — CID 5081750

IUPAC1-cyano-N-(2,3-dichlorophenyl)methanethioamide
SMILESN#CC(=S)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C8H4Cl2N2S/c9-5-2-1-3-6(8(5)10)12-7(13)4-11/h1-3H,(H,12,13)
InChIKeyMVGFPWAQOVDAJL-UHFFFAOYSA-N
MW231.11 g/mol
LogP3.26
Rot. Bonds1

About 1-cyano-N-(2,3-dichlorophenyl)methanethioamide

1-cyano-N-(2,3-dichlorophenyl)methanethioamide (PubChem CID 5081750) has the molecular formula C8H4Cl2N2S and a molecular weight of 231.11 g/mol. Its IUPAC name is 1-cyano-N-(2,3-dichlorophenyl)methanethioamide.

Molecular Properties

Compound Name1-cyano-N-(2,3-dichlorophenyl)methanethioamide
PubChem CID5081750
Molecular FormulaC8H4Cl2N2S
Molecular Weight231.11 g/mol
Exact Mass229.95
IUPAC Name1-cyano-N-(2,3-dichlorophenyl)methanethioamide
SMILESN#CC(=S)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C8H4Cl2N2S/c9-5-2-1-3-6(8(5)10)12-7(13)4-11/h1-3H,(H,12,13)
InChIKeyMVGFPWAQOVDAJL-UHFFFAOYSA-N
XLogP3.26
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.11
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-(2,3-dichlorophenyl)methanethioamide?
The IUPAC name of 1-cyano-N-(2,3-dichlorophenyl)methanethioamide (CID 5081750) is 1-cyano-N-(2,3-dichlorophenyl)methanethioamide.
What is the SMILES notation for 1-cyano-N-(2,3-dichlorophenyl)methanethioamide?
The canonical SMILES for 1-cyano-N-(2,3-dichlorophenyl)methanethioamide is N#CC(=S)Nc1cccc(Cl)c1Cl.
What is the InChIKey of 1-cyano-N-(2,3-dichlorophenyl)methanethioamide?
The InChIKey is MVGFPWAQOVDAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Cl2N2S/c9-5-2-1-3-6(8(5)10)12-7(13)4-11/h1-3H,(H,12,13).
What are the key properties of 1-cyano-N-(2,3-dichlorophenyl)methanethioamide?
1-cyano-N-(2,3-dichlorophenyl)methanethioamide has a molecular weight of 231.11 g/mol, XLogP of 3.26, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N-(2,3-dichlorophenyl)methanethioamide is sourced from PubChem (CID 5081750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).