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

C19H18N4O3S2 — CID 5188775

IUPACN-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-nitrobenzamide
SMILESCCCCc1ccc2nc(NC(=S)NC(=O)c3cccc([N+](=O)[O-])c3)sc2c1
InChIInChI=1S/C19H18N4O3S2/c1-2-3-5-12-8-9-15-16(10-12)28-19(20-15)22-18(27)21-17(24)13-6-4-7-14(11-13)23(25)26/h4,6-11H,2-3,5H2,1H3,(H2,20,21,22,24,27)
InChIKeyGRAUHPAGDIEJJE-UHFFFAOYSA-N
MW414.51 g/mol
LogP4.67
Rot. Bonds6

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

N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-nitrobenzamide (PubChem CID 5188775) has the molecular formula C19H18N4O3S2 and a molecular weight of 414.51 g/mol. Its IUPAC name is N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-nitrobenzamide
PubChem CID5188775
Molecular FormulaC19H18N4O3S2
Molecular Weight414.51 g/mol
Exact Mass414.08
IUPAC NameN-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-nitrobenzamide
SMILESCCCCc1ccc2nc(NC(=S)NC(=O)c3cccc([N+](=O)[O-])c3)sc2c1
InChIInChI=1S/C19H18N4O3S2/c1-2-3-5-12-8-9-15-16(10-12)28-19(20-15)22-18(27)21-17(24)13-6-4-7-14(11-13)23(25)26/h4,6-11H,2-3,5H2,1H3,(H2,20,21,22,24,27)
InChIKeyGRAUHPAGDIEJJE-UHFFFAOYSA-N
XLogP4.67
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'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-methyl-3-nitrobenzamide
CID 5197092
N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-chlorobenzamide
CID 5188777
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
3,4-dichloro-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 22778621
3-chloro-4-methyl-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 19631609
4-fluoro-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 19629220
3-nitro-N-[2-(propanoylamino)-1,3-benzothiazol-6-yl]benzamide
CID 17336201
N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
CID 5192681
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-3-nitrobenzamide
CID 17104281
4-ethyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 2991104

Frequently Asked Questions

What is the IUPAC name of N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-nitrobenzamide?
The IUPAC name of N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-nitrobenzamide (CID 5188775) is N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-nitrobenzamide.
What is the SMILES notation for N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-nitrobenzamide?
The canonical SMILES for N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-nitrobenzamide is CCCCc1ccc2nc(NC(=S)NC(=O)c3cccc([N+](=O)[O-])c3)sc2c1.
What is the InChIKey of N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-nitrobenzamide?
The InChIKey is GRAUHPAGDIEJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3S2/c1-2-3-5-12-8-9-15-16(10-12)28-19(20-15)22-18(27)21-17(24)13-6-4-7-14(11-13)23(25)26/h4,6-11H,2-3,5H2,1H3,(H2,20,21,22,24,27).
What are the key properties of N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-nitrobenzamide?
N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-nitrobenzamide has a molecular weight of 414.51 g/mol, XLogP of 4.67, 6 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]-3-nitrobenzamide is sourced from PubChem (CID 5188775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).