N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]furan-2-carboxamide

C14H11N3O2S2 — CID 738225

IUPACN-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]furan-2-carboxamide
SMILESCc1ccc2nc(NC(=S)NC(=O)c3ccco3)sc2c1
InChIInChI=1S/C14H11N3O2S2/c1-8-4-5-9-11(7-8)21-14(15-9)17-13(20)16-12(18)10-3-2-6-19-10/h2-7H,1H3,(H2,15,16,17,18,20)
InChIKeyLDFBYQBDNNGRLN-UHFFFAOYSA-N
MW317.40 g/mol
LogP3.32
Rot. Bonds2

About N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]furan-2-carboxamide

N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]furan-2-carboxamide (PubChem CID 738225) has the molecular formula C14H11N3O2S2 and a molecular weight of 317.40 g/mol. Its IUPAC name is N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]furan-2-carboxamide
PubChem CID738225
Molecular FormulaC14H11N3O2S2
Molecular Weight317.40 g/mol
Exact Mass317.03
IUPAC NameN-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]furan-2-carboxamide
SMILESCc1ccc2nc(NC(=S)NC(=O)c3ccco3)sc2c1
InChIInChI=1S/C14H11N3O2S2/c1-8-4-5-9-11(7-8)21-14(15-9)17-13(20)16-12(18)10-3-2-6-19-10/h2-7H,1H3,(H2,15,16,17,18,20)
InChIKeyLDFBYQBDNNGRLN-UHFFFAOYSA-N
XLogP3.32
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.40
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]furan-2-carboxamide?
The IUPAC name of N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]furan-2-carboxamide (CID 738225) is N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]furan-2-carboxamide.
What is the SMILES notation for N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]furan-2-carboxamide?
The canonical SMILES for N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]furan-2-carboxamide is Cc1ccc2nc(NC(=S)NC(=O)c3ccco3)sc2c1.
What is the InChIKey of N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]furan-2-carboxamide?
The InChIKey is LDFBYQBDNNGRLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2S2/c1-8-4-5-9-11(7-8)21-14(15-9)17-13(20)16-12(18)10-3-2-6-19-10/h2-7H,1H3,(H2,15,16,17,18,20).
What are the key properties of N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]furan-2-carboxamide?
N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]furan-2-carboxamide has a molecular weight of 317.40 g/mol, XLogP of 3.32, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 738225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).