[4-[(2,5-dimethylfuran-3-carbonyl)amino]phenyl] thiocyanate

C14H12N2O2S — CID 16648737

IUPAC[4-[(2,5-dimethylfuran-3-carbonyl)amino]phenyl] thiocyanate
SMILESCc1cc(C(=O)Nc2ccc(SC#N)cc2)c(C)o1
InChIInChI=1S/C14H12N2O2S/c1-9-7-13(10(2)18-9)14(17)16-11-3-5-12(6-4-11)19-8-15/h3-7H,1-2H3,(H,16,17)
InChIKeyKAOSXXLCKCDHMK-UHFFFAOYSA-N
MW272.33 g/mol
LogP3.72
Rot. Bonds3

About [4-[(2,5-dimethylfuran-3-carbonyl)amino]phenyl] thiocyanate

[4-[(2,5-dimethylfuran-3-carbonyl)amino]phenyl] thiocyanate (PubChem CID 16648737) has the molecular formula C14H12N2O2S and a molecular weight of 272.33 g/mol. Its IUPAC name is [4-[(2,5-dimethylfuran-3-carbonyl)amino]phenyl] thiocyanate.

Molecular Properties

Compound Name[4-[(2,5-dimethylfuran-3-carbonyl)amino]phenyl] thiocyanate
PubChem CID16648737
Molecular FormulaC14H12N2O2S
Molecular Weight272.33 g/mol
Exact Mass272.06
IUPAC Name[4-[(2,5-dimethylfuran-3-carbonyl)amino]phenyl] thiocyanate
SMILESCc1cc(C(=O)Nc2ccc(SC#N)cc2)c(C)o1
InChIInChI=1S/C14H12N2O2S/c1-9-7-13(10(2)18-9)14(17)16-11-3-5-12(6-4-11)19-8-15/h3-7H,1-2H3,(H,16,17)
InChIKeyKAOSXXLCKCDHMK-UHFFFAOYSA-N
XLogP3.72
TPSA66.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[[5-(4-bromophenyl)-2-methylfuran-3-carbonyl]amino]phenyl] thiocyanate
CID 16651512
N-(3-chloro-4-cyanophenyl)-2,5-dimethylfuran-3-carboxamide
CID 78780293
N-(4-bromo-3-fluorophenyl)-2,5-dimethylfuran-3-carboxamide
CID 65431807
2,5-dimethyl-N-(4-pyrrolidin-1-ylphenyl)furan-3-carboxamide
CID 110862042
N-[4-(2-hydroxycyclohexyl)oxyphenyl]-2,5-dimethylfuran-3-carboxamide
CID 111428790
N-(3-acetylphenyl)-2,5-dimethylfuran-3-carboxamide
CID 4057606
N-[4-(2-amino-2-hydroxyiminoethyl)phenyl]-2,5-dimethylfuran-3-carboxamide
CID 76938578
[4-[(3-methylphenyl)carbamoylamino]phenyl] thiocyanate
CID 108887985
2,5-dimethyl-N-pyridin-3-ylfuran-3-carboxamide
CID 1225414
2,5-dimethyl-N-[4-(1,3-thiazol-2-yl)phenyl]furan-3-carboxamide
CID 27702222
2,5-dimethyl-N-(2-methyl-1,3-benzoxazol-5-yl)furan-3-carboxamide
CID 26662736
N-(5-chloro-2-cyanophenyl)-2,5-dimethylfuran-3-carboxamide
CID 60628705

Frequently Asked Questions

What is the IUPAC name of [4-[(2,5-dimethylfuran-3-carbonyl)amino]phenyl] thiocyanate?
The IUPAC name of [4-[(2,5-dimethylfuran-3-carbonyl)amino]phenyl] thiocyanate (CID 16648737) is [4-[(2,5-dimethylfuran-3-carbonyl)amino]phenyl] thiocyanate.
What is the SMILES notation for [4-[(2,5-dimethylfuran-3-carbonyl)amino]phenyl] thiocyanate?
The canonical SMILES for [4-[(2,5-dimethylfuran-3-carbonyl)amino]phenyl] thiocyanate is Cc1cc(C(=O)Nc2ccc(SC#N)cc2)c(C)o1.
What is the InChIKey of [4-[(2,5-dimethylfuran-3-carbonyl)amino]phenyl] thiocyanate?
The InChIKey is KAOSXXLCKCDHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O2S/c1-9-7-13(10(2)18-9)14(17)16-11-3-5-12(6-4-11)19-8-15/h3-7H,1-2H3,(H,16,17).
What are the key properties of [4-[(2,5-dimethylfuran-3-carbonyl)amino]phenyl] thiocyanate?
[4-[(2,5-dimethylfuran-3-carbonyl)amino]phenyl] thiocyanate has a molecular weight of 272.33 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,5-dimethylfuran-3-carbonyl)amino]phenyl] thiocyanate is sourced from PubChem (CID 16648737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).