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

C17H17N3OS3 — CID 5175137

IUPACN-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]thiophene-2-carboxamide
SMILESCCCCc1ccc2nc(NC(=S)NC(=O)c3cccs3)sc2c1
InChIInChI=1S/C17H17N3OS3/c1-2-3-5-11-7-8-12-14(10-11)24-17(18-12)20-16(22)19-15(21)13-6-4-9-23-13/h4,6-10H,2-3,5H2,1H3,(H2,18,19,20,21,22)
InChIKeyXJDAJVFGNGRGFY-UHFFFAOYSA-N
MW375.54 g/mol
LogP4.83
Rot. Bonds5

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

N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]thiophene-2-carboxamide (PubChem CID 5175137) has the molecular formula C17H17N3OS3 and a molecular weight of 375.54 g/mol. Its IUPAC name is N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]thiophene-2-carboxamide
PubChem CID5175137
Molecular FormulaC17H17N3OS3
Molecular Weight375.54 g/mol
Exact Mass375.05
IUPAC NameN-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]thiophene-2-carboxamide
SMILESCCCCc1ccc2nc(NC(=S)NC(=O)c3cccs3)sc2c1
InChIInChI=1S/C17H17N3OS3/c1-2-3-5-11-7-8-12-14(10-11)24-17(18-12)20-16(22)19-15(21)13-6-4-9-23-13/h4,6-10H,2-3,5H2,1H3,(H2,18,19,20,21,22)
InChIKeyXJDAJVFGNGRGFY-UHFFFAOYSA-N
XLogP4.83
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.54
LogP ≤ 54.83
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

N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-methylbenzamide
CID 5175386
N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-chlorobenzamide
CID 5188777
N-[[2-(thiophene-2-carbonylcarbamothioylamino)-1,3-benzothiazol-6-yl]carbamothioyl]thiophene-2-carboxamide
CID 17273939
N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-nitrobenzamide
CID 5188775
N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 3256743
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-(4-chlorophenyl)prop-2-enamide
CID 5192681
butyl 2-(thiophene-2-carbonylamino)-1,3-benzothiazole-6-carboxylate
CID 17127785
methyl N-[2-[(6-butyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]carbamate
CID 60529886
N-[2-[(6-butyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-2-methylbenzamide
CID 55370141
N-[(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)carbamothioyl]thiophene-2-carboxamide
CID 90601820
2-bromo-N-(6-butyl-1,3-benzothiazol-2-yl)-3-methylbutanamide
CID 17244883

Frequently Asked Questions

What is the IUPAC name of N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]thiophene-2-carboxamide?
The IUPAC name of N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]thiophene-2-carboxamide (CID 5175137) is N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]thiophene-2-carboxamide?
The canonical SMILES for N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]thiophene-2-carboxamide is CCCCc1ccc2nc(NC(=S)NC(=O)c3cccs3)sc2c1.
What is the InChIKey of N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]thiophene-2-carboxamide?
The InChIKey is XJDAJVFGNGRGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS3/c1-2-3-5-11-7-8-12-14(10-11)24-17(18-12)20-16(22)19-15(21)13-6-4-9-23-13/h4,6-10H,2-3,5H2,1H3,(H2,18,19,20,21,22).
What are the key properties of N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]thiophene-2-carboxamide?
N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]thiophene-2-carboxamide has a molecular weight of 375.54 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]thiophene-2-carboxamide is sourced from PubChem (CID 5175137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).