[2-(3,4-dimethoxyphenyl)-2-oxoethyl] N-cyano-N'-phenylcarbamimidothioate

C18H17N3O3S — CID 5088459

IUPAC[2-(3,4-dimethoxyphenyl)-2-oxoethyl] N-cyano-N'-phenylcarbamimidothioate
SMILESCOc1ccc(C(=O)CS/C(=N/c2ccccc2)NC#N)cc1OC
InChIInChI=1S/C18H17N3O3S/c1-23-16-9-8-13(10-17(16)24-2)15(22)11-25-18(20-12-19)21-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,20,21)
InChIKeyOOOOOWWUHNGBJM-UHFFFAOYSA-N
MW355.42 g/mol
LogP3.38
Rot. Bonds6

About [2-(3,4-dimethoxyphenyl)-2-oxoethyl] N-cyano-N'-phenylcarbamimidothioate

[2-(3,4-dimethoxyphenyl)-2-oxoethyl] N-cyano-N'-phenylcarbamimidothioate (PubChem CID 5088459) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is [2-(3,4-dimethoxyphenyl)-2-oxoethyl] N-cyano-N'-phenylcarbamimidothioate.

Molecular Properties

Compound Name[2-(3,4-dimethoxyphenyl)-2-oxoethyl] N-cyano-N'-phenylcarbamimidothioate
PubChem CID5088459
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Name[2-(3,4-dimethoxyphenyl)-2-oxoethyl] N-cyano-N'-phenylcarbamimidothioate
SMILESCOc1ccc(C(=O)CS/C(=N/c2ccccc2)NC#N)cc1OC
InChIInChI=1S/C18H17N3O3S/c1-23-16-9-8-13(10-17(16)24-2)15(22)11-25-18(20-12-19)21-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,20,21)
InChIKeyOOOOOWWUHNGBJM-UHFFFAOYSA-N
XLogP3.38
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

phenacyl N-cyano-N'-prop-2-enylcarbamimidothioate
CID 3782933
1-(3,4-dimethoxyphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 1117232
1-(3,4-dimethoxyphenyl)-2-propan-2-ylsulfanylethanone
CID 65134393
3-amino-1-(3,4-dimethoxyphenyl)propan-1-one
CID 93183338
4-amino-2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile
CID 38966057
1-(3,4-dimethoxyphenyl)-3-[4-(hydroxymethyl)-3-methoxyphenyl]propane-1,3-dione
CID 70880614
1,3-bis(4-hydroxy-3-methoxyphenyl)propane-1,3-dione
CID 143339753
1-(3,4-dimethoxyphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2623192
N-[(Z)-1-(3,4-dimethoxyphenyl)propylideneamino]benzamide
CID 40604063
3-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]benzonitrile
CID 91880262
1-(3,4-dimethoxyphenyl)-3-(furan-2-yl)propane-1,3-dione
CID 43321207
(2S)-N-benzyl-2-cyano-3-(3,4-dimethoxyphenyl)-3-oxopropanamide
CID 98449932

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] N-cyano-N'-phenylcarbamimidothioate?
The IUPAC name of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] N-cyano-N'-phenylcarbamimidothioate (CID 5088459) is [2-(3,4-dimethoxyphenyl)-2-oxoethyl] N-cyano-N'-phenylcarbamimidothioate.
What is the SMILES notation for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] N-cyano-N'-phenylcarbamimidothioate?
The canonical SMILES for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] N-cyano-N'-phenylcarbamimidothioate is COc1ccc(C(=O)CS/C(=N/c2ccccc2)NC#N)cc1OC.
What is the InChIKey of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] N-cyano-N'-phenylcarbamimidothioate?
The InChIKey is OOOOOWWUHNGBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-23-16-9-8-13(10-17(16)24-2)15(22)11-25-18(20-12-19)21-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,20,21).
What are the key properties of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] N-cyano-N'-phenylcarbamimidothioate?
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] N-cyano-N'-phenylcarbamimidothioate has a molecular weight of 355.42 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] N-cyano-N'-phenylcarbamimidothioate is sourced from PubChem (CID 5088459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).