N-(3-chlorophenyl)-1-cyanomethanethioamide

C8H5ClN2S — CID 4613403

IUPACN-(3-chlorophenyl)-1-cyanomethanethioamide
SMILESN#CC(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C8H5ClN2S/c9-6-2-1-3-7(4-6)11-8(12)5-10/h1-4H,(H,11,12)
InChIKeyQUILNKKTILOYNC-UHFFFAOYSA-N
MW196.66 g/mol
LogP2.60
Rot. Bonds1

About N-(3-chlorophenyl)-1-cyanomethanethioamide

N-(3-chlorophenyl)-1-cyanomethanethioamide (PubChem CID 4613403) has the molecular formula C8H5ClN2S and a molecular weight of 196.66 g/mol. Its IUPAC name is N-(3-chlorophenyl)-1-cyanomethanethioamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-1-cyanomethanethioamide
PubChem CID4613403
Molecular FormulaC8H5ClN2S
Molecular Weight196.66 g/mol
Exact Mass195.99
IUPAC NameN-(3-chlorophenyl)-1-cyanomethanethioamide
SMILESN#CC(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C8H5ClN2S/c9-6-2-1-3-7(4-6)11-8(12)5-10/h1-4H,(H,11,12)
InChIKeyQUILNKKTILOYNC-UHFFFAOYSA-N
XLogP2.60
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.66
LogP ≤ 52.60
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 N-(3-chlorophenyl)-1-cyanomethanethioamide?
The IUPAC name of N-(3-chlorophenyl)-1-cyanomethanethioamide (CID 4613403) is N-(3-chlorophenyl)-1-cyanomethanethioamide.
What is the SMILES notation for N-(3-chlorophenyl)-1-cyanomethanethioamide?
The canonical SMILES for N-(3-chlorophenyl)-1-cyanomethanethioamide is N#CC(=S)Nc1cccc(Cl)c1.
What is the InChIKey of N-(3-chlorophenyl)-1-cyanomethanethioamide?
The InChIKey is QUILNKKTILOYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClN2S/c9-6-2-1-3-7(4-6)11-8(12)5-10/h1-4H,(H,11,12).
What are the key properties of N-(3-chlorophenyl)-1-cyanomethanethioamide?
N-(3-chlorophenyl)-1-cyanomethanethioamide has a molecular weight of 196.66 g/mol, XLogP of 2.60, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-1-cyanomethanethioamide is sourced from PubChem (CID 4613403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).