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

C20H21N3OS2 — CID 5175386

IUPACN-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-methylbenzamide
SMILESCCCCc1ccc2nc(NC(=S)NC(=O)c3cccc(C)c3)sc2c1
InChIInChI=1S/C20H21N3OS2/c1-3-4-7-14-9-10-16-17(12-14)26-20(21-16)23-19(25)22-18(24)15-8-5-6-13(2)11-15/h5-6,8-12H,3-4,7H2,1-2H3,(H2,21,22,23,24,25)
InChIKeyJOLUAKMWJJBKTJ-UHFFFAOYSA-N
MW383.54 g/mol
LogP5.07
Rot. Bonds5

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

N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-methylbenzamide (PubChem CID 5175386) has the molecular formula C20H21N3OS2 and a molecular weight of 383.54 g/mol. Its IUPAC name is N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-methylbenzamide
PubChem CID5175386
Molecular FormulaC20H21N3OS2
Molecular Weight383.54 g/mol
Exact Mass383.11
IUPAC NameN-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-methylbenzamide
SMILESCCCCc1ccc2nc(NC(=S)NC(=O)c3cccc(C)c3)sc2c1
InChIInChI=1S/C20H21N3OS2/c1-3-4-7-14-9-10-16-17(12-14)26-20(21-16)23-19(25)22-18(24)15-8-5-6-13(2)11-15/h5-6,8-12H,3-4,7H2,1-2H3,(H2,21,22,23,24,25)
InChIKeyJOLUAKMWJJBKTJ-UHFFFAOYSA-N
XLogP5.07
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.54
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-nitrobenzamide
CID 5188775
N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-chlorobenzamide
CID 5188777
N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 5197092
N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]thiophene-2-carboxamide
CID 5175137
N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 3256743
3-iodo-N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 5134910
N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
CID 5192681
methyl N-[2-[(6-butyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]carbamate
CID 60529886
N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-phenylbenzamide
CID 2905350
butyl 2-[(3-methoxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate
CID 17127895
4-tert-butyl-N-[[6-(2-oxopropyl)-1,3-benzothiazol-2-yl]carbamothioyl]benzamide
CID 58119282
N-[2-[(6-butyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-2-methylbenzamide
CID 55370141

Frequently Asked Questions

What is the IUPAC name of N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-methylbenzamide?
The IUPAC name of N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-methylbenzamide (CID 5175386) is N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-methylbenzamide.
What is the SMILES notation for N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-methylbenzamide?
The canonical SMILES for N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-methylbenzamide is CCCCc1ccc2nc(NC(=S)NC(=O)c3cccc(C)c3)sc2c1.
What is the InChIKey of N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-methylbenzamide?
The InChIKey is JOLUAKMWJJBKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3OS2/c1-3-4-7-14-9-10-16-17(12-14)26-20(21-16)23-19(25)22-18(24)15-8-5-6-13(2)11-15/h5-6,8-12H,3-4,7H2,1-2H3,(H2,21,22,23,24,25).
What are the key properties of N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-methylbenzamide?
N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-methylbenzamide has a molecular weight of 383.54 g/mol, XLogP of 5.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-methylbenzamide is sourced from PubChem (CID 5175386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).