3-cyano-3-(2,4-dihydroxyphenyl)prop-2-enethioamide

C10H8N2O2S — CID 173321767

IUPAC3-cyano-3-(2,4-dihydroxyphenyl)prop-2-enethioamide
SMILESN#CC(=CC(N)=S)c1ccc(O)cc1O
InChIInChI=1S/C10H8N2O2S/c11-5-6(3-10(12)15)8-2-1-7(13)4-9(8)14/h1-4,13-14H,(H2,12,15)
InChIKeyZLMHMWLQFVIELQ-UHFFFAOYSA-N
MW220.25 g/mol
LogP1.29
Rot. Bonds2

About 3-cyano-3-(2,4-dihydroxyphenyl)prop-2-enethioamide

3-cyano-3-(2,4-dihydroxyphenyl)prop-2-enethioamide (PubChem CID 173321767) has the molecular formula C10H8N2O2S and a molecular weight of 220.25 g/mol. Its IUPAC name is 3-cyano-3-(2,4-dihydroxyphenyl)prop-2-enethioamide.

Molecular Properties

Compound Name3-cyano-3-(2,4-dihydroxyphenyl)prop-2-enethioamide
PubChem CID173321767
Molecular FormulaC10H8N2O2S
Molecular Weight220.25 g/mol
Exact Mass220.03
IUPAC Name3-cyano-3-(2,4-dihydroxyphenyl)prop-2-enethioamide
SMILESN#CC(=CC(N)=S)c1ccc(O)cc1O
InChIInChI=1S/C10H8N2O2S/c11-5-6(3-10(12)15)8-2-1-7(13)4-9(8)14/h1-4,13-14H,(H2,12,15)
InChIKeyZLMHMWLQFVIELQ-UHFFFAOYSA-N
XLogP1.29
TPSA90.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(1-hydroxyethenyl)benzene-1,3-diol
CID 89199480
N-(1-aminoethenyl)-2,4-dihydroxy-N'-methylbenzenecarboximidamide
CID 136620654
2,4-dihydroxybenzamide;pyridine
CID 70617308
2,4-dihydroxybenzoic acid
CID 1491
2,4-dihydroxybenzonitrile
CID 3017520
1-(3,4-dichlorophenyl)-3-[1-(2,4-dihydroxyphenyl)ethenylamino]thiourea
CID 2406924
4-[(E)-3-amino-1-fluoroprop-1-en-2-yl]benzene-1,3-diol
CID 22826788
(3Z)-5-(4-hydroxy-2-methylphenyl)-2-methylidenehexa-3,5-dienenitrile
CID 144813061
N-(3-amino-3-sulfanylidenepropyl)-2,4-dihydroxy-N-methylbenzamide
CID 107722045
[[(2,4-dihydroxyphenyl)-phenylmethylidene]amino]thiourea
CID 3958079
N-(1-carbamothioylcyclopentyl)-2,4-dihydroxybenzamide
CID 107722057
ethyl 3-cyano-3-(2,3-dihydroxyphenyl)prop-2-enoate
CID 139578049

Frequently Asked Questions

What is the IUPAC name of 3-cyano-3-(2,4-dihydroxyphenyl)prop-2-enethioamide?
The IUPAC name of 3-cyano-3-(2,4-dihydroxyphenyl)prop-2-enethioamide (CID 173321767) is 3-cyano-3-(2,4-dihydroxyphenyl)prop-2-enethioamide.
What is the SMILES notation for 3-cyano-3-(2,4-dihydroxyphenyl)prop-2-enethioamide?
The canonical SMILES for 3-cyano-3-(2,4-dihydroxyphenyl)prop-2-enethioamide is N#CC(=CC(N)=S)c1ccc(O)cc1O.
What is the InChIKey of 3-cyano-3-(2,4-dihydroxyphenyl)prop-2-enethioamide?
The InChIKey is ZLMHMWLQFVIELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O2S/c11-5-6(3-10(12)15)8-2-1-7(13)4-9(8)14/h1-4,13-14H,(H2,12,15).
What are the key properties of 3-cyano-3-(2,4-dihydroxyphenyl)prop-2-enethioamide?
3-cyano-3-(2,4-dihydroxyphenyl)prop-2-enethioamide has a molecular weight of 220.25 g/mol, XLogP of 1.29, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-3-(2,4-dihydroxyphenyl)prop-2-enethioamide is sourced from PubChem (CID 173321767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).