N-(4-chlorophenyl)-2-cyanoethanethioamide

C9H7ClN2S — CID 12594288

IUPACN-(4-chlorophenyl)-2-cyanoethanethioamide
SMILESN#CCC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C9H7ClN2S/c10-7-1-3-8(4-2-7)12-9(13)5-6-11/h1-4H,5H2,(H,12,13)
InChIKeyRJMRSQMZFXHZNJ-UHFFFAOYSA-N
MW210.69 g/mol
LogP2.99
Rot. Bonds2

About N-(4-chlorophenyl)-2-cyanoethanethioamide

N-(4-chlorophenyl)-2-cyanoethanethioamide (PubChem CID 12594288) has the molecular formula C9H7ClN2S and a molecular weight of 210.69 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-cyanoethanethioamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-cyanoethanethioamide
PubChem CID12594288
Molecular FormulaC9H7ClN2S
Molecular Weight210.69 g/mol
Exact Mass210.00
IUPAC NameN-(4-chlorophenyl)-2-cyanoethanethioamide
SMILESN#CCC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C9H7ClN2S/c10-7-1-3-8(4-2-7)12-9(13)5-6-11/h1-4H,5H2,(H,12,13)
InChIKeyRJMRSQMZFXHZNJ-UHFFFAOYSA-N
XLogP2.99
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.69
LogP ≤ 52.99
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-(4-chlorophenyl)-2-cyanoethanethioamide?
The IUPAC name of N-(4-chlorophenyl)-2-cyanoethanethioamide (CID 12594288) is N-(4-chlorophenyl)-2-cyanoethanethioamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-cyanoethanethioamide?
The canonical SMILES for N-(4-chlorophenyl)-2-cyanoethanethioamide is N#CCC(=S)Nc1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)-2-cyanoethanethioamide?
The InChIKey is RJMRSQMZFXHZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2S/c10-7-1-3-8(4-2-7)12-9(13)5-6-11/h1-4H,5H2,(H,12,13).
What are the key properties of N-(4-chlorophenyl)-2-cyanoethanethioamide?
N-(4-chlorophenyl)-2-cyanoethanethioamide has a molecular weight of 210.69 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-cyanoethanethioamide is sourced from PubChem (CID 12594288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).