N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)furan-2-carboxamide

C14H12N2O4S — CID 734541

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)furan-2-carboxamide
SMILESO=C(NC(=S)Nc1ccc2c(c1)OCCO2)c1ccco1
InChIInChI=1S/C14H12N2O4S/c17-13(11-2-1-5-18-11)16-14(21)15-9-3-4-10-12(8-9)20-7-6-19-10/h1-5,8H,6-7H2,(H2,15,16,17,21)
InChIKeyYRAAFUYLFOKEGT-UHFFFAOYSA-N
MW304.33 g/mol
LogP2.18
Rot. Bonds2

About N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)furan-2-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)furan-2-carboxamide (PubChem CID 734541) has the molecular formula C14H12N2O4S and a molecular weight of 304.33 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)furan-2-carboxamide
PubChem CID734541
Molecular FormulaC14H12N2O4S
Molecular Weight304.33 g/mol
Exact Mass304.05
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)furan-2-carboxamide
SMILESO=C(NC(=S)Nc1ccc2c(c1)OCCO2)c1ccco1
InChIInChI=1S/C14H12N2O4S/c17-13(11-2-1-5-18-11)16-14(21)15-9-3-4-10-12(8-9)20-7-6-19-10/h1-5,8H,6-7H2,(H2,15,16,17,21)
InChIKeyYRAAFUYLFOKEGT-UHFFFAOYSA-N
XLogP2.18
TPSA72.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-Furan-2-yl-acryloyl)-3-(3-methoxy-phenyl)-thiourea
CID 776928
N-(3,4-dimethoxyphenyl)-N'-(2-furylmethyl)urea
CID 970043
N-(2-ethoxyphenyl)-N'-(2-furoyl)thiourea
CID 1226907
(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(furan-2-yl)prop-2-enamide
CID 2162339
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]furan-2-carboxamide
CID 6461351
N-[3-(3,4-dimethoxyanilino)-3-oxopropyl]furan-2-carboxamide
CID 9403695
N-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-[4-(furan-2-carbonyl)-piperazin-1-yl]-acetamide
CID 655656
5-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)furan-2-carboxamide
CID 660176
N-(2,2-Dimethyl-1,3-benzodioxol-5-YL)-2-furamide
CID 723583
N-[(4-ethoxyphenyl)carbamothioyl]furan-2-carboxamide
CID 806449
N-(2,3-dihydro-1,4-benzodioxin-6-yl)furan-2-carboxamide
CID 732534
N-[4-(propanoylcarbamothioylamino)phenyl]furan-2-carboxamide
CID 823733

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)furan-2-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)furan-2-carboxamide (CID 734541) is N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)furan-2-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)furan-2-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)furan-2-carboxamide is O=C(NC(=S)Nc1ccc2c(c1)OCCO2)c1ccco1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)furan-2-carboxamide?
The InChIKey is YRAAFUYLFOKEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4S/c17-13(11-2-1-5-18-11)16-14(21)15-9-3-4-10-12(8-9)20-7-6-19-10/h1-5,8H,6-7H2,(H2,15,16,17,21).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)furan-2-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)furan-2-carboxamide has a molecular weight of 304.33 g/mol, XLogP of 2.18, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)furan-2-carboxamide is sourced from PubChem (CID 734541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).