N-(2-chlorophenyl)ethanethioamide

C8H8ClNS — CID 3036361

IUPACN-(2-chlorophenyl)ethanethioamide
SMILESCC(=S)Nc1ccccc1Cl
InChIInChI=1S/C8H8ClNS/c1-6(11)10-8-5-3-2-4-7(8)9/h2-5H,1H3,(H,10,11)
InChIKeyIITBJRJPHOLQNH-UHFFFAOYSA-N
MW185.68 g/mol
LogP3.10
Rot. Bonds1

About N-(2-chlorophenyl)ethanethioamide

N-(2-chlorophenyl)ethanethioamide (PubChem CID 3036361) has the molecular formula C8H8ClNS and a molecular weight of 185.68 g/mol. Its IUPAC name is N-(2-chlorophenyl)ethanethioamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)ethanethioamide
PubChem CID3036361
Molecular FormulaC8H8ClNS
Molecular Weight185.68 g/mol
Exact Mass185.01
IUPAC NameN-(2-chlorophenyl)ethanethioamide
SMILESCC(=S)Nc1ccccc1Cl
InChIInChI=1S/C8H8ClNS/c1-6(11)10-8-5-3-2-4-7(8)9/h2-5H,1H3,(H,10,11)
InChIKeyIITBJRJPHOLQNH-UHFFFAOYSA-N
XLogP3.10
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.68
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

CID 737139
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CID 2731095
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CID 820777
CID 820777
CID 735843
CID 735843
CID 10777
CID 10777
CID 2734794
CID 2734794
CID 2746442
CID 2746442
CID 12772
CID 12772
CID 84867
CID 84867
CID 137705
CID 137705
CID 698358
CID 698358
CID 136736
CID 136736

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)ethanethioamide?
The IUPAC name of N-(2-chlorophenyl)ethanethioamide (CID 3036361) is N-(2-chlorophenyl)ethanethioamide.
What is the SMILES notation for N-(2-chlorophenyl)ethanethioamide?
The canonical SMILES for N-(2-chlorophenyl)ethanethioamide is CC(=S)Nc1ccccc1Cl.
What is the InChIKey of N-(2-chlorophenyl)ethanethioamide?
The InChIKey is IITBJRJPHOLQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNS/c1-6(11)10-8-5-3-2-4-7(8)9/h2-5H,1H3,(H,10,11).
What are the key properties of N-(2-chlorophenyl)ethanethioamide?
N-(2-chlorophenyl)ethanethioamide has a molecular weight of 185.68 g/mol, XLogP of 3.10, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)ethanethioamide is sourced from PubChem (CID 3036361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).