N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-1,3-benzodioxole-5-carboxamide

C20H19N3O3S2 — CID 3256743

IUPACN-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-1,3-benzodioxole-5-carboxamide
SMILESCCCCc1ccc2nc(NC(=S)NC(=O)c3ccc4c(c3)OCO4)sc2c1
InChIInChI=1S/C20H19N3O3S2/c1-2-3-4-12-5-7-14-17(9-12)28-20(21-14)23-19(27)22-18(24)13-6-8-15-16(10-13)26-11-25-15/h5-10H,2-4,11H2,1H3,(H2,21,22,23,24,27)
InChIKeyNLDPBIGWDAWFSW-UHFFFAOYSA-N
MW413.52 g/mol
LogP4.49
Rot. Bonds5

About N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-1,3-benzodioxole-5-carboxamide

N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 3256743) has the molecular formula C20H19N3O3S2 and a molecular weight of 413.52 g/mol. Its IUPAC name is N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-1,3-benzodioxole-5-carboxamide
PubChem CID3256743
Molecular FormulaC20H19N3O3S2
Molecular Weight413.52 g/mol
Exact Mass413.09
IUPAC NameN-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-1,3-benzodioxole-5-carboxamide
SMILESCCCCc1ccc2nc(NC(=S)NC(=O)c3ccc4c(c3)OCO4)sc2c1
InChIInChI=1S/C20H19N3O3S2/c1-2-3-4-12-5-7-14-17(9-12)28-20(21-14)23-19(27)22-18(24)13-6-8-15-16(10-13)26-11-25-15/h5-10H,2-4,11H2,1H3,(H2,21,22,23,24,27)
InChIKeyNLDPBIGWDAWFSW-UHFFFAOYSA-N
XLogP4.49
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 54.49
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-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-chlorobenzamide
CID 5188777
N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-methylbenzamide
CID 5175386
N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 5197092
N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-nitrobenzamide
CID 5188775
N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]thiophene-2-carboxamide
CID 5175137
N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 3300425
4-tert-butyl-N-[[6-(2-oxopropyl)-1,3-benzothiazol-2-yl]carbamothioyl]benzamide
CID 58119282
ethyl 2-(1,3-benzodioxole-5-carbonylamino)-1,3-benzothiazole-6-carboxylate
CID 40959608
N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
CID 5192681
4-ethyl-N-[(6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 1305718
2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide
CID 22634325
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide
CID 40959861

Frequently Asked Questions

What is the IUPAC name of N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-1,3-benzodioxole-5-carboxamide (CID 3256743) is N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-1,3-benzodioxole-5-carboxamide is CCCCc1ccc2nc(NC(=S)NC(=O)c3ccc4c(c3)OCO4)sc2c1.
What is the InChIKey of N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is NLDPBIGWDAWFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S2/c1-2-3-4-12-5-7-14-17(9-12)28-20(21-14)23-19(27)22-18(24)13-6-8-15-16(10-13)26-11-25-15/h5-10H,2-4,11H2,1H3,(H2,21,22,23,24,27).
What are the key properties of N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-1,3-benzodioxole-5-carboxamide?
N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 413.52 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 3256743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).