ethenyl N-[2-(3-chlorophenyl)acetyl]-N'-methylcarbamimidothioate

C12H13ClN2OS — CID 144631010

IUPACethenyl N-[2-(3-chlorophenyl)acetyl]-N'-methylcarbamimidothioate
SMILESC=CS/C(=N\C)NC(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C12H13ClN2OS/c1-3-17-12(14-2)15-11(16)8-9-5-4-6-10(13)7-9/h3-7H,1,8H2,2H3,(H,14,15,16)
InChIKeyKAHXGSMXYVFUKW-UHFFFAOYSA-N
MW268.77 g/mol
LogP2.86
Rot. Bonds3

About ethenyl N-[2-(3-chlorophenyl)acetyl]-N'-methylcarbamimidothioate

ethenyl N-[2-(3-chlorophenyl)acetyl]-N'-methylcarbamimidothioate (PubChem CID 144631010) has the molecular formula C12H13ClN2OS and a molecular weight of 268.77 g/mol. Its IUPAC name is ethenyl N-[2-(3-chlorophenyl)acetyl]-N'-methylcarbamimidothioate.

Molecular Properties

Compound Nameethenyl N-[2-(3-chlorophenyl)acetyl]-N'-methylcarbamimidothioate
PubChem CID144631010
Molecular FormulaC12H13ClN2OS
Molecular Weight268.77 g/mol
Exact Mass268.04
IUPAC Nameethenyl N-[2-(3-chlorophenyl)acetyl]-N'-methylcarbamimidothioate
SMILESC=CS/C(=N\C)NC(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C12H13ClN2OS/c1-3-17-12(14-2)15-11(16)8-9-5-4-6-10(13)7-9/h3-7H,1,8H2,2H3,(H,14,15,16)
InChIKeyKAHXGSMXYVFUKW-UHFFFAOYSA-N
XLogP2.86
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.77
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(3-chlorophenyl)-N-(methylcarbamothioyl)acetamide
CID 143657738
1-(3-chlorophenyl)propan-2-one
CID 2734097
(E)-1-(3-chlorophenyl)pent-3-en-2-one
CID 103453403
2-(3-chlorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)acetamide
CID 62504626
1-(3-chlorophenyl)-3,3-dimethylbutan-2-one
CID 59128725
(Z)-1-(3-chlorophenyl)hex-3-ene-2,5-dione
CID 11379072
1-[(3-chlorophenyl)methyl]-3-[(E)-3,3-dimethylbut-1-enyl]urea
CID 108911577
2-(3-chlorophenyl)-N-[2-(dimethylamino)phenyl]acetamide
CID 53384824
(2S)-2-[[2-(3-chlorophenyl)acetyl]amino]hexanoic acid
CID 94460375
1-(3-chlorophenyl)-4-ethylhex-3-en-2-one
CID 103458839
N-(2-aminoethyl)-2-(3-chlorophenyl)acetamide;hydrochloride
CID 119385267
2-(3-chlorophenyl)-N-(2-phenylpropan-2-yl)acetamide
CID 13118326

Frequently Asked Questions

What is the IUPAC name of ethenyl N-[2-(3-chlorophenyl)acetyl]-N'-methylcarbamimidothioate?
The IUPAC name of ethenyl N-[2-(3-chlorophenyl)acetyl]-N'-methylcarbamimidothioate (CID 144631010) is ethenyl N-[2-(3-chlorophenyl)acetyl]-N'-methylcarbamimidothioate.
What is the SMILES notation for ethenyl N-[2-(3-chlorophenyl)acetyl]-N'-methylcarbamimidothioate?
The canonical SMILES for ethenyl N-[2-(3-chlorophenyl)acetyl]-N'-methylcarbamimidothioate is C=CS/C(=N\C)NC(=O)Cc1cccc(Cl)c1.
What is the InChIKey of ethenyl N-[2-(3-chlorophenyl)acetyl]-N'-methylcarbamimidothioate?
The InChIKey is KAHXGSMXYVFUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2OS/c1-3-17-12(14-2)15-11(16)8-9-5-4-6-10(13)7-9/h3-7H,1,8H2,2H3,(H,14,15,16).
What are the key properties of ethenyl N-[2-(3-chlorophenyl)acetyl]-N'-methylcarbamimidothioate?
ethenyl N-[2-(3-chlorophenyl)acetyl]-N'-methylcarbamimidothioate has a molecular weight of 268.77 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl N-[2-(3-chlorophenyl)acetyl]-N'-methylcarbamimidothioate is sourced from PubChem (CID 144631010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).