[4-[[5-(phenylsulfanylmethyl)furan-2-carbonyl]amino]phenyl] thiocyanate

C19H14N2O2S2 — CID 2985076

IUPAC[4-[[5-(phenylsulfanylmethyl)furan-2-carbonyl]amino]phenyl] thiocyanate
SMILESN#CSc1ccc(NC(=O)c2ccc(CSc3ccccc3)o2)cc1
InChIInChI=1S/C19H14N2O2S2/c20-13-25-17-9-6-14(7-10-17)21-19(22)18-11-8-15(23-18)12-24-16-4-2-1-3-5-16/h1-11H,12H2,(H,21,22)
InChIKeyMCSBGRBAGONWDP-UHFFFAOYSA-N
MW366.47 g/mol
LogP5.40
Rot. Bonds6

About [4-[[5-(phenylsulfanylmethyl)furan-2-carbonyl]amino]phenyl] thiocyanate

[4-[[5-(phenylsulfanylmethyl)furan-2-carbonyl]amino]phenyl] thiocyanate (PubChem CID 2985076) has the molecular formula C19H14N2O2S2 and a molecular weight of 366.47 g/mol. Its IUPAC name is [4-[[5-(phenylsulfanylmethyl)furan-2-carbonyl]amino]phenyl] thiocyanate.

Molecular Properties

Compound Name[4-[[5-(phenylsulfanylmethyl)furan-2-carbonyl]amino]phenyl] thiocyanate
PubChem CID2985076
Molecular FormulaC19H14N2O2S2
Molecular Weight366.47 g/mol
Exact Mass366.05
IUPAC Name[4-[[5-(phenylsulfanylmethyl)furan-2-carbonyl]amino]phenyl] thiocyanate
SMILESN#CSc1ccc(NC(=O)c2ccc(CSc3ccccc3)o2)cc1
InChIInChI=1S/C19H14N2O2S2/c20-13-25-17-9-6-14(7-10-17)21-19(22)18-11-8-15(23-18)12-24-16-4-2-1-3-5-16/h1-11H,12H2,(H,21,22)
InChIKeyMCSBGRBAGONWDP-UHFFFAOYSA-N
XLogP5.40
TPSA66.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.47
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[[5-(phenylsulfanylmethyl)furan-2-carbonyl]amino]phenyl] thiocyanate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(4-chlorophenyl)sulfanylmethyl]-N-(4-fluorophenyl)furan-2-carboxamide
CID 2804180
N-[4-[[5-(hydrazinecarbonyl)furan-2-yl]methylsulfanyl]phenyl]acetamide
CID 63582844
5-(phenylsulfanylmethyl)furan-2-carboxamide
CID 82041274
N-(3-methylbutan-2-yl)-5-(phenylsulfanylmethyl)furan-2-carboxamide
CID 43056886
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-(phenylsulfanylmethyl)furan-2-carboxamide
CID 2973100
N-(2,1,3-benzoxadiazol-4-yl)-5-(phenylsulfanylmethyl)furan-2-carboxamide
CID 4897775
[4-[3-(5-phenylfuran-2-yl)propanoylamino]phenyl] thiocyanate
CID 16651759
[4-[[2-(benzylamino)-2-oxoacetyl]amino]phenyl] thiocyanate
CID 108508936
N-(2-methoxyphenyl)-5-[(4-methylphenyl)sulfanylmethyl]furan-2-carboxamide
CID 2985786
N-(3-cyanophenyl)-5-(phenoxymethyl)furan-2-carboxamide
CID 9245570
N-[4-(cyanomethyl)phenyl]-5-ethylfuran-2-carboxamide
CID 112726762
N-[4-[(4-fluorophenyl)sulfanylmethyl]phenyl]benzamide
CID 3731209

Frequently Asked Questions

What is the IUPAC name of [4-[[5-(phenylsulfanylmethyl)furan-2-carbonyl]amino]phenyl] thiocyanate?
The IUPAC name of [4-[[5-(phenylsulfanylmethyl)furan-2-carbonyl]amino]phenyl] thiocyanate (CID 2985076) is [4-[[5-(phenylsulfanylmethyl)furan-2-carbonyl]amino]phenyl] thiocyanate.
What is the SMILES notation for [4-[[5-(phenylsulfanylmethyl)furan-2-carbonyl]amino]phenyl] thiocyanate?
The canonical SMILES for [4-[[5-(phenylsulfanylmethyl)furan-2-carbonyl]amino]phenyl] thiocyanate is N#CSc1ccc(NC(=O)c2ccc(CSc3ccccc3)o2)cc1.
What is the InChIKey of [4-[[5-(phenylsulfanylmethyl)furan-2-carbonyl]amino]phenyl] thiocyanate?
The InChIKey is MCSBGRBAGONWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O2S2/c20-13-25-17-9-6-14(7-10-17)21-19(22)18-11-8-15(23-18)12-24-16-4-2-1-3-5-16/h1-11H,12H2,(H,21,22).
What are the key properties of [4-[[5-(phenylsulfanylmethyl)furan-2-carbonyl]amino]phenyl] thiocyanate?
[4-[[5-(phenylsulfanylmethyl)furan-2-carbonyl]amino]phenyl] thiocyanate has a molecular weight of 366.47 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-(phenylsulfanylmethyl)furan-2-carbonyl]amino]phenyl] thiocyanate is sourced from PubChem (CID 2985076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).