6-formyl-1-hydroxy-N,N-dimethylcyclohexa-2,4-diene-1-carbothioamide

C10H13NO2S — CID 87570720

IUPAC6-formyl-1-hydroxy-N,N-dimethylcyclohexa-2,4-diene-1-carbothioamide
SMILESCN(C)C(=S)C1(O)C=CC=CC1C=O
InChIInChI=1S/C10H13NO2S/c1-11(2)9(14)10(13)6-4-3-5-8(10)7-12/h3-8,13H,1-2H3
InChIKeyVRGHIEDKTPNSJV-UHFFFAOYSA-N
MW211.29 g/mol
LogP0.55
Rot. Bonds2

About 6-formyl-1-hydroxy-N,N-dimethylcyclohexa-2,4-diene-1-carbothioamide

6-formyl-1-hydroxy-N,N-dimethylcyclohexa-2,4-diene-1-carbothioamide (PubChem CID 87570720) has the molecular formula C10H13NO2S and a molecular weight of 211.29 g/mol. Its IUPAC name is 6-formyl-1-hydroxy-N,N-dimethylcyclohexa-2,4-diene-1-carbothioamide.

Molecular Properties

Compound Name6-formyl-1-hydroxy-N,N-dimethylcyclohexa-2,4-diene-1-carbothioamide
PubChem CID87570720
Molecular FormulaC10H13NO2S
Molecular Weight211.29 g/mol
Exact Mass211.07
IUPAC Name6-formyl-1-hydroxy-N,N-dimethylcyclohexa-2,4-diene-1-carbothioamide
SMILESCN(C)C(=S)C1(O)C=CC=CC1C=O
InChIInChI=1S/C10H13NO2S/c1-11(2)9(14)10(13)6-4-3-5-8(10)7-12/h3-8,13H,1-2H3
InChIKeyVRGHIEDKTPNSJV-UHFFFAOYSA-N
XLogP0.55
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-formyl-1-hydroxy-N,N-dimethylcyclohexa-2,4-diene-1-carbothioamide?
The IUPAC name of 6-formyl-1-hydroxy-N,N-dimethylcyclohexa-2,4-diene-1-carbothioamide (CID 87570720) is 6-formyl-1-hydroxy-N,N-dimethylcyclohexa-2,4-diene-1-carbothioamide.
What is the SMILES notation for 6-formyl-1-hydroxy-N,N-dimethylcyclohexa-2,4-diene-1-carbothioamide?
The canonical SMILES for 6-formyl-1-hydroxy-N,N-dimethylcyclohexa-2,4-diene-1-carbothioamide is CN(C)C(=S)C1(O)C=CC=CC1C=O.
What is the InChIKey of 6-formyl-1-hydroxy-N,N-dimethylcyclohexa-2,4-diene-1-carbothioamide?
The InChIKey is VRGHIEDKTPNSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2S/c1-11(2)9(14)10(13)6-4-3-5-8(10)7-12/h3-8,13H,1-2H3.
What are the key properties of 6-formyl-1-hydroxy-N,N-dimethylcyclohexa-2,4-diene-1-carbothioamide?
6-formyl-1-hydroxy-N,N-dimethylcyclohexa-2,4-diene-1-carbothioamide has a molecular weight of 211.29 g/mol, XLogP of 0.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-formyl-1-hydroxy-N,N-dimethylcyclohexa-2,4-diene-1-carbothioamide is sourced from PubChem (CID 87570720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).