[(Z)-1-(dimethylamino)-3-oxo-3-thiophen-2-ylprop-1-en-2-yl] thiocyanate

C10H10N2OS2 — CID 154723206

IUPAC[(Z)-1-(dimethylamino)-3-oxo-3-thiophen-2-ylprop-1-en-2-yl] thiocyanate
SMILESCN(C)/C=C(\SC#N)C(=O)c1cccs1
InChIInChI=1S/C10H10N2OS2/c1-12(2)6-9(15-7-11)10(13)8-4-3-5-14-8/h3-6H,1-2H3/b9-6-
InChIKeyWWNIDDLJHOCMBV-TWGQIWQCSA-N
MW238.34 g/mol
LogP2.55
Rot. Bonds4

About [(Z)-1-(dimethylamino)-3-oxo-3-thiophen-2-ylprop-1-en-2-yl] thiocyanate

[(Z)-1-(dimethylamino)-3-oxo-3-thiophen-2-ylprop-1-en-2-yl] thiocyanate (PubChem CID 154723206) has the molecular formula C10H10N2OS2 and a molecular weight of 238.34 g/mol. Its IUPAC name is [(Z)-1-(dimethylamino)-3-oxo-3-thiophen-2-ylprop-1-en-2-yl] thiocyanate.

Molecular Properties

Compound Name[(Z)-1-(dimethylamino)-3-oxo-3-thiophen-2-ylprop-1-en-2-yl] thiocyanate
PubChem CID154723206
Molecular FormulaC10H10N2OS2
Molecular Weight238.34 g/mol
Exact Mass238.02
IUPAC Name[(Z)-1-(dimethylamino)-3-oxo-3-thiophen-2-ylprop-1-en-2-yl] thiocyanate
SMILESCN(C)/C=C(\SC#N)C(=O)c1cccs1
InChIInChI=1S/C10H10N2OS2/c1-12(2)6-9(15-7-11)10(13)8-4-3-5-14-8/h3-6H,1-2H3/b9-6-
InChIKeyWWNIDDLJHOCMBV-TWGQIWQCSA-N
XLogP2.55
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.34
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(Z)-1-(dimethylamino)-3-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl] thiocyanate
CID 154722815
methyl (E)-3-(dimethylamino)-2-(thiophene-2-carbonylamino)prop-2-enoate
CID 6116653
N,N-bis(cyanomethyl)thiophene-2-carboxamide
CID 710672
3-(dimethylamino)-2-phenyl-1-thiophen-2-ylprop-2-en-1-one;2-phenyl-1-thiophen-2-ylethanone
CID 159526909
2,3-dimethyl-1-thiophen-2-ylbut-2-en-1-one
CID 131801030
ethyl (E)-2,2-difluoro-4-thiocyanato-4-thiophen-2-ylbut-3-enoate
CID 171784623
N-(4-cyanophenyl)-2-oxo-2-thiophen-2-ylacetamide
CID 82120465
N-methyl-2-oxo-N-phenyl-2-thiophen-2-ylacetamide
CID 82118278
(2Z)-2-hydrazinylidene-3-oxo-3-thiophen-2-ylpropanenitrile
CID 177341652
N-[4-(cyanomethyl)cyclohexyl]-N-methylthiophene-2-carboxamide
CID 115270297
N-(3-cyanophenyl)-N-methylthiophene-2-carboxamide
CID 47407929
N-(4-cyanocyclohexyl)-N-methylthiophene-2-carboxamide
CID 115270213

Frequently Asked Questions

What is the IUPAC name of [(Z)-1-(dimethylamino)-3-oxo-3-thiophen-2-ylprop-1-en-2-yl] thiocyanate?
The IUPAC name of [(Z)-1-(dimethylamino)-3-oxo-3-thiophen-2-ylprop-1-en-2-yl] thiocyanate (CID 154723206) is [(Z)-1-(dimethylamino)-3-oxo-3-thiophen-2-ylprop-1-en-2-yl] thiocyanate.
What is the SMILES notation for [(Z)-1-(dimethylamino)-3-oxo-3-thiophen-2-ylprop-1-en-2-yl] thiocyanate?
The canonical SMILES for [(Z)-1-(dimethylamino)-3-oxo-3-thiophen-2-ylprop-1-en-2-yl] thiocyanate is CN(C)/C=C(\SC#N)C(=O)c1cccs1.
What is the InChIKey of [(Z)-1-(dimethylamino)-3-oxo-3-thiophen-2-ylprop-1-en-2-yl] thiocyanate?
The InChIKey is WWNIDDLJHOCMBV-TWGQIWQCSA-N. The full InChI is InChI=1S/C10H10N2OS2/c1-12(2)6-9(15-7-11)10(13)8-4-3-5-14-8/h3-6H,1-2H3/b9-6-.
What are the key properties of [(Z)-1-(dimethylamino)-3-oxo-3-thiophen-2-ylprop-1-en-2-yl] thiocyanate?
[(Z)-1-(dimethylamino)-3-oxo-3-thiophen-2-ylprop-1-en-2-yl] thiocyanate has a molecular weight of 238.34 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-(dimethylamino)-3-oxo-3-thiophen-2-ylprop-1-en-2-yl] thiocyanate is sourced from PubChem (CID 154723206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).