1-isothiocyanatocyclohexa-2,4-diene-1-carboxamide

C8H8N2OS — CID 142649289

IUPAC1-isothiocyanatocyclohexa-2,4-diene-1-carboxamide
SMILESNC(=O)C1(N=C=S)C=CC=CC1
InChIInChI=1S/C8H8N2OS/c9-7(11)8(10-6-12)4-2-1-3-5-8/h1-4H,5H2,(H2,9,11)
InChIKeyCEWMOXAOPJYPAX-UHFFFAOYSA-N
MW180.23 g/mol
LogP0.83
Rot. Bonds2

About 1-isothiocyanatocyclohexa-2,4-diene-1-carboxamide

1-isothiocyanatocyclohexa-2,4-diene-1-carboxamide (PubChem CID 142649289) has the molecular formula C8H8N2OS and a molecular weight of 180.23 g/mol. Its IUPAC name is 1-isothiocyanatocyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

Compound Name1-isothiocyanatocyclohexa-2,4-diene-1-carboxamide
PubChem CID142649289
Molecular FormulaC8H8N2OS
Molecular Weight180.23 g/mol
Exact Mass180.04
IUPAC Name1-isothiocyanatocyclohexa-2,4-diene-1-carboxamide
SMILESNC(=O)C1(N=C=S)C=CC=CC1
InChIInChI=1S/C8H8N2OS/c9-7(11)8(10-6-12)4-2-1-3-5-8/h1-4H,5H2,(H2,9,11)
InChIKeyCEWMOXAOPJYPAX-UHFFFAOYSA-N
XLogP0.83
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.23
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(aminodiazenyl)cyclohexa-2,4-diene-1-carboxylic acid
CID 154197002
(1-aminocyclohexa-2,4-dien-1-yl)urea
CID 21247398
5,5-diisocyanatocyclohexa-1,3-diene
CID 87880536
1-[2-(dimethylamino)ethyl]cyclohexa-2,4-diene-1-carboxamide
CID 70509598
2-(1-methylcyclohexa-2,4-dien-1-yl)ethyl 2-methylpropanoate
CID 146279354
2-N-(2-aminoethyl)-1-N-(1-isothiocyanatocyclohexa-2,4-dien-1-yl)-1-N-methylpropane-1,2-diamine
CID 175494426
2-(1-aminocyclohexa-2,4-dien-1-yl)-2-oxoacetaldehyde
CID 151519644
1-[3-(dimethylamino)propyl]cyclohexa-2,4-diene-1-carboxamide
CID 70509937
1-cyanocyclohexa-2,4-diene-1-carbonyl chloride
CID 146635551
acetic acid;1-ethylcyclohexa-2,4-dien-1-amine
CID 53446414
(2S)-2-(1-iodocyclohexa-2,4-dien-1-yl)-2-methoxyacetamide
CID 70333060
spiro[4.5]deca-1,3,7,9-tetraene
CID 59741992

Frequently Asked Questions

What is the IUPAC name of 1-isothiocyanatocyclohexa-2,4-diene-1-carboxamide?
The IUPAC name of 1-isothiocyanatocyclohexa-2,4-diene-1-carboxamide (CID 142649289) is 1-isothiocyanatocyclohexa-2,4-diene-1-carboxamide.
What is the SMILES notation for 1-isothiocyanatocyclohexa-2,4-diene-1-carboxamide?
The canonical SMILES for 1-isothiocyanatocyclohexa-2,4-diene-1-carboxamide is NC(=O)C1(N=C=S)C=CC=CC1.
What is the InChIKey of 1-isothiocyanatocyclohexa-2,4-diene-1-carboxamide?
The InChIKey is CEWMOXAOPJYPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2OS/c9-7(11)8(10-6-12)4-2-1-3-5-8/h1-4H,5H2,(H2,9,11).
What are the key properties of 1-isothiocyanatocyclohexa-2,4-diene-1-carboxamide?
1-isothiocyanatocyclohexa-2,4-diene-1-carboxamide has a molecular weight of 180.23 g/mol, XLogP of 0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isothiocyanatocyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 142649289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).