N-[(5-methyl-2,1,3-benzothiadiazol-4-yl)carbamothioyl]furan-2-carboxamide

C13H10N4O2S2 — CID 12005203

IUPACN-[(5-methyl-2,1,3-benzothiadiazol-4-yl)carbamothioyl]furan-2-carboxamide
SMILESCc1ccc2nsnc2c1NC(=S)NC(=O)c1ccco1
InChIInChI=1S/C13H10N4O2S2/c1-7-4-5-8-11(17-21-16-8)10(7)14-13(20)15-12(18)9-3-2-6-19-9/h2-6H,1H3,(H2,14,15,18,20)
InChIKeySKSPZNXJEWVTJV-UHFFFAOYSA-N
MW318.38 g/mol
LogP2.72
Rot. Bonds2

About N-[(5-methyl-2,1,3-benzothiadiazol-4-yl)carbamothioyl]furan-2-carboxamide

N-[(5-methyl-2,1,3-benzothiadiazol-4-yl)carbamothioyl]furan-2-carboxamide (PubChem CID 12005203) has the molecular formula C13H10N4O2S2 and a molecular weight of 318.38 g/mol. Its IUPAC name is N-[(5-methyl-2,1,3-benzothiadiazol-4-yl)carbamothioyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(5-methyl-2,1,3-benzothiadiazol-4-yl)carbamothioyl]furan-2-carboxamide
PubChem CID12005203
Molecular FormulaC13H10N4O2S2
Molecular Weight318.38 g/mol
Exact Mass318.02
IUPAC NameN-[(5-methyl-2,1,3-benzothiadiazol-4-yl)carbamothioyl]furan-2-carboxamide
SMILESCc1ccc2nsnc2c1NC(=S)NC(=O)c1ccco1
InChIInChI=1S/C13H10N4O2S2/c1-7-4-5-8-11(17-21-16-8)10(7)14-13(20)15-12(18)9-3-2-6-19-9/h2-6H,1H3,(H2,14,15,18,20)
InChIKeySKSPZNXJEWVTJV-UHFFFAOYSA-N
XLogP2.72
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(5-methyl-2,1,3-benzothiadiazol-4-yl)carbamothioyl]furan-2-carboxamide?
The IUPAC name of N-[(5-methyl-2,1,3-benzothiadiazol-4-yl)carbamothioyl]furan-2-carboxamide (CID 12005203) is N-[(5-methyl-2,1,3-benzothiadiazol-4-yl)carbamothioyl]furan-2-carboxamide.
What is the SMILES notation for N-[(5-methyl-2,1,3-benzothiadiazol-4-yl)carbamothioyl]furan-2-carboxamide?
The canonical SMILES for N-[(5-methyl-2,1,3-benzothiadiazol-4-yl)carbamothioyl]furan-2-carboxamide is Cc1ccc2nsnc2c1NC(=S)NC(=O)c1ccco1.
What is the InChIKey of N-[(5-methyl-2,1,3-benzothiadiazol-4-yl)carbamothioyl]furan-2-carboxamide?
The InChIKey is SKSPZNXJEWVTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O2S2/c1-7-4-5-8-11(17-21-16-8)10(7)14-13(20)15-12(18)9-3-2-6-19-9/h2-6H,1H3,(H2,14,15,18,20).
What are the key properties of N-[(5-methyl-2,1,3-benzothiadiazol-4-yl)carbamothioyl]furan-2-carboxamide?
N-[(5-methyl-2,1,3-benzothiadiazol-4-yl)carbamothioyl]furan-2-carboxamide has a molecular weight of 318.38 g/mol, XLogP of 2.72, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methyl-2,1,3-benzothiadiazol-4-yl)carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 12005203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).