N-(2,1,3-benzothiadiazol-4-ylcarbamothioyl)furan-2-carboxamide

C12H8N4O2S2 — CID 739009

IUPACN-(2,1,3-benzothiadiazol-4-ylcarbamothioyl)furan-2-carboxamide
SMILESO=C(NC(=S)Nc1cccc2nsnc12)c1ccco1
InChIInChI=1S/C12H8N4O2S2/c17-11(9-5-2-6-18-9)14-12(19)13-7-3-1-4-8-10(7)16-20-15-8/h1-6H,(H2,13,14,17,19)
InChIKeyLRGUILKQEPPSQJ-UHFFFAOYSA-N
MW304.36 g/mol
LogP2.41
Rot. Bonds2

About N-(2,1,3-benzothiadiazol-4-ylcarbamothioyl)furan-2-carboxamide

N-(2,1,3-benzothiadiazol-4-ylcarbamothioyl)furan-2-carboxamide (PubChem CID 739009) has the molecular formula C12H8N4O2S2 and a molecular weight of 304.36 g/mol. Its IUPAC name is N-(2,1,3-benzothiadiazol-4-ylcarbamothioyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-(2,1,3-benzothiadiazol-4-ylcarbamothioyl)furan-2-carboxamide
PubChem CID739009
Molecular FormulaC12H8N4O2S2
Molecular Weight304.36 g/mol
Exact Mass304.01
IUPAC NameN-(2,1,3-benzothiadiazol-4-ylcarbamothioyl)furan-2-carboxamide
SMILESO=C(NC(=S)Nc1cccc2nsnc12)c1ccco1
InChIInChI=1S/C12H8N4O2S2/c17-11(9-5-2-6-18-9)14-12(19)13-7-3-1-4-8-10(7)16-20-15-8/h1-6H,(H2,13,14,17,19)
InChIKeyLRGUILKQEPPSQJ-UHFFFAOYSA-N
XLogP2.41
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2,3-dichlorophenyl)carbamothioyl]furan-2-carboxamide
CID 952249
N-[(5-hydroxynaphthalen-1-yl)carbamothioyl]furan-2-carboxamide
CID 2235526
N-[(2-iodophenyl)carbamothioyl]furan-2-carboxamide
CID 1125144
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 3-(furan-2-carbonylamino)propanoate
CID 7909146
N-[(2-carbamoylphenyl)carbamothioyl]furan-2-carboxamide
CID 801553
N-(2,1,3-benzothiadiazol-4-ylcarbamothioyl)-4-chlorobutanamide
CID 4638521
N-(2,1,3-benzothiadiazol-4-yl)-3-methoxy-1,2-oxazole-5-carboxamide
CID 90573690
N-[(2-hydroxy-4,5-dimethylphenyl)carbamothioyl]furan-2-carboxamide
CID 1344884
N-[(2-ethoxyphenyl)carbamothioyl]furan-2-carboxamide
CID 1226907
N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]furan-2-carboxamide
CID 953520
N-[(4-bromo-2-iodophenyl)carbamothioyl]furan-2-carboxamide
CID 3322322
2-amino-N-(2,1,3-benzothiadiazol-4-yl)acetamide
CID 110470032

Frequently Asked Questions

What is the IUPAC name of N-(2,1,3-benzothiadiazol-4-ylcarbamothioyl)furan-2-carboxamide?
The IUPAC name of N-(2,1,3-benzothiadiazol-4-ylcarbamothioyl)furan-2-carboxamide (CID 739009) is N-(2,1,3-benzothiadiazol-4-ylcarbamothioyl)furan-2-carboxamide.
What is the SMILES notation for N-(2,1,3-benzothiadiazol-4-ylcarbamothioyl)furan-2-carboxamide?
The canonical SMILES for N-(2,1,3-benzothiadiazol-4-ylcarbamothioyl)furan-2-carboxamide is O=C(NC(=S)Nc1cccc2nsnc12)c1ccco1.
What is the InChIKey of N-(2,1,3-benzothiadiazol-4-ylcarbamothioyl)furan-2-carboxamide?
The InChIKey is LRGUILKQEPPSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4O2S2/c17-11(9-5-2-6-18-9)14-12(19)13-7-3-1-4-8-10(7)16-20-15-8/h1-6H,(H2,13,14,17,19).
What are the key properties of N-(2,1,3-benzothiadiazol-4-ylcarbamothioyl)furan-2-carboxamide?
N-(2,1,3-benzothiadiazol-4-ylcarbamothioyl)furan-2-carboxamide has a molecular weight of 304.36 g/mol, XLogP of 2.41, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,1,3-benzothiadiazol-4-ylcarbamothioyl)furan-2-carboxamide is sourced from PubChem (CID 739009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).