N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-chlorobenzamide

C19H18ClN3OS2 — CID 5188777

IUPACN-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-chlorobenzamide
SMILESCCCCc1ccc2nc(NC(=S)NC(=O)c3ccc(Cl)cc3)sc2c1
InChIInChI=1S/C19H18ClN3OS2/c1-2-3-4-12-5-10-15-16(11-12)26-19(21-15)23-18(25)22-17(24)13-6-8-14(20)9-7-13/h5-11H,2-4H2,1H3,(H2,21,22,23,24,25)
InChIKeyXGFILINLWJHKDA-UHFFFAOYSA-N
MW403.96 g/mol
LogP5.42
Rot. Bonds5

About N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-chlorobenzamide

N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-chlorobenzamide (PubChem CID 5188777) has the molecular formula C19H18ClN3OS2 and a molecular weight of 403.96 g/mol. Its IUPAC name is N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-chlorobenzamide
PubChem CID5188777
Molecular FormulaC19H18ClN3OS2
Molecular Weight403.96 g/mol
Exact Mass403.06
IUPAC NameN-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-chlorobenzamide
SMILESCCCCc1ccc2nc(NC(=S)NC(=O)c3ccc(Cl)cc3)sc2c1
InChIInChI=1S/C19H18ClN3OS2/c1-2-3-4-12-5-10-15-16(11-12)26-19(21-15)23-18(25)22-17(24)13-6-8-14(20)9-7-13/h5-11H,2-4H2,1H3,(H2,21,22,23,24,25)
InChIKeyXGFILINLWJHKDA-UHFFFAOYSA-N
XLogP5.42
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.96
LogP ≤ 55.42
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-methylbenzamide
CID 5175386
N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
CID 5192681
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]thiophene-2-carboxamide
CID 5175137
N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-nitrobenzamide
CID 5188775
N-[[2-(butanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]-4-chlorobenzamide
CID 22779775
4-ethyl-N-[(6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 1305718
4-tert-butyl-N-[[6-(2-oxopropyl)-1,3-benzothiazol-2-yl]carbamothioyl]benzamide
CID 58119282
N-(6-butyl-1,3-benzothiazol-2-yl)-4-(imidazol-1-ylmethyl)benzamide
CID 55719218
3-butan-2-yloxy-N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 4506792
butyl 2-[(4-propan-2-yloxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate
CID 17127910

Frequently Asked Questions

What is the IUPAC name of N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-chlorobenzamide?
The IUPAC name of N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-chlorobenzamide (CID 5188777) is N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-chlorobenzamide.
What is the SMILES notation for N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-chlorobenzamide?
The canonical SMILES for N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-chlorobenzamide is CCCCc1ccc2nc(NC(=S)NC(=O)c3ccc(Cl)cc3)sc2c1.
What is the InChIKey of N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-chlorobenzamide?
The InChIKey is XGFILINLWJHKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3OS2/c1-2-3-4-12-5-10-15-16(11-12)26-19(21-15)23-18(25)22-17(24)13-6-8-14(20)9-7-13/h5-11H,2-4H2,1H3,(H2,21,22,23,24,25).
What are the key properties of N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-chlorobenzamide?
N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-chlorobenzamide has a molecular weight of 403.96 g/mol, XLogP of 5.42, 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]-4-chlorobenzamide is sourced from PubChem (CID 5188777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).