4-tert-butyl-N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide

C19H17Cl2N3OS2 — CID 4306717

IUPAC4-tert-butyl-N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)NC(=S)Nc2nc3c(Cl)c(Cl)ccc3s2)cc1
InChIInChI=1S/C19H17Cl2N3OS2/c1-19(2,3)11-6-4-10(5-7-11)16(25)23-17(26)24-18-22-15-13(27-18)9-8-12(20)14(15)21/h4-9H,1-3H3,(H2,22,23,24,25,26)
InChIKeySKEWOAHIXZSTGW-UHFFFAOYSA-N
MW438.41 g/mol
LogP6.03
Rot. Bonds2

About 4-tert-butyl-N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide

4-tert-butyl-N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide (PubChem CID 4306717) has the molecular formula C19H17Cl2N3OS2 and a molecular weight of 438.41 g/mol. Its IUPAC name is 4-tert-butyl-N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
PubChem CID4306717
Molecular FormulaC19H17Cl2N3OS2
Molecular Weight438.41 g/mol
Exact Mass437.02
IUPAC Name4-tert-butyl-N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)NC(=S)Nc2nc3c(Cl)c(Cl)ccc3s2)cc1
InChIInChI=1S/C19H17Cl2N3OS2/c1-19(2,3)11-6-4-10(5-7-11)16(25)23-17(26)24-18-22-15-13(27-18)9-8-12(20)14(15)21/h4-9H,1-3H3,(H2,22,23,24,25,26)
InChIKeySKEWOAHIXZSTGW-UHFFFAOYSA-N
XLogP6.03
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.41
LogP ≤ 56.03
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

4-tert-butyl-N-(4,5-dichloro-1,3-benzothiazol-2-yl)benzamide
CID 40603954
N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-2,2-dimethylpropanamide
CID 3588320
3-chloro-N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-4-methoxybenzamide
CID 3903778
N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 2233353
2-(4-tert-butylphenoxy)-N-(4,5-dichloro-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 17335910
methyl 4-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 2150731
N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-2-methoxy-3-methylbenzamide
CID 4675446
N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 953877
N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-4-ethylbenzamide
CID 3960818
N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-2,2-diphenylacetamide
CID 17104536
N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-3-phenylprop-2-enamide
CID 4038292
N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-2-phenoxyacetamide
CID 3417887

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide (CID 4306717) is 4-tert-butyl-N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide is CC(C)(C)c1ccc(C(=O)NC(=S)Nc2nc3c(Cl)c(Cl)ccc3s2)cc1.
What is the InChIKey of 4-tert-butyl-N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide?
The InChIKey is SKEWOAHIXZSTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N3OS2/c1-19(2,3)11-6-4-10(5-7-11)16(25)23-17(26)24-18-22-15-13(27-18)9-8-12(20)14(15)21/h4-9H,1-3H3,(H2,22,23,24,25,26).
What are the key properties of 4-tert-butyl-N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide?
4-tert-butyl-N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide has a molecular weight of 438.41 g/mol, XLogP of 6.03, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide is sourced from PubChem (CID 4306717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).