N-[[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]carbamothioyl]benzamide

C21H13Cl2N3OS2 — CID 17104248

IUPACN-[[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1c(Cl)cc(Cl)cc1-c1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C21H13Cl2N3OS2/c22-13-10-14(20-24-16-8-4-5-9-17(16)29-20)18(15(23)11-13)25-21(28)26-19(27)12-6-2-1-3-7-12/h1-11H,(H2,25,26,27,28)
InChIKeyXYQSSICFTHMJAF-UHFFFAOYSA-N
MW458.40 g/mol
LogP6.40
Rot. Bonds3

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

N-[[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]carbamothioyl]benzamide (PubChem CID 17104248) has the molecular formula C21H13Cl2N3OS2 and a molecular weight of 458.40 g/mol. Its IUPAC name is N-[[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]carbamothioyl]benzamide
PubChem CID17104248
Molecular FormulaC21H13Cl2N3OS2
Molecular Weight458.40 g/mol
Exact Mass456.99
IUPAC NameN-[[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1c(Cl)cc(Cl)cc1-c1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C21H13Cl2N3OS2/c22-13-10-14(20-24-16-8-4-5-9-17(16)29-20)18(15(23)11-13)25-21(28)26-19(27)12-6-2-1-3-7-12/h1-11H,(H2,25,26,27,28)
InChIKeyXYQSSICFTHMJAF-UHFFFAOYSA-N
XLogP6.40
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.40
LogP ≤ 56.40
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-[[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]carbamothioyl]thiophene-2-carboxamide
CID 2233664
N-[[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]carbamothioyl]-3,4-dimethoxybenzamide
CID 17316107
N-[[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]carbamothioyl]-4-chlorobenzamide
CID 17316168
N-[[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]carbamothioyl]-5-(4-bromophenyl)furan-2-carboxamide
CID 17316137
N-[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]-3-nitrobenzamide
CID 17110390
N-[[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]carbamothioyl]-2,5-dichlorobenzamide
CID 23099305
N-[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]-3-phenylmethoxybenzamide
CID 17116628
(E)-N-[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]-3-(2,4-dichlorophenyl)prop-2-enamide
CID 17116641
(E)-N-[[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 17316155
N-[[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]carbamothioyl]-3-methoxybenzamide
CID 22782986
N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]benzamide
CID 4210852
N-[[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]carbamothioyl]-2-fluorobenzamide
CID 22781433

Frequently Asked Questions

What is the IUPAC name of N-[[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]carbamothioyl]benzamide?
The IUPAC name of N-[[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]carbamothioyl]benzamide (CID 17104248) is N-[[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]carbamothioyl]benzamide.
What is the SMILES notation for N-[[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]carbamothioyl]benzamide?
The canonical SMILES for N-[[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]carbamothioyl]benzamide is O=C(NC(=S)Nc1c(Cl)cc(Cl)cc1-c1nc2ccccc2s1)c1ccccc1.
What is the InChIKey of N-[[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]carbamothioyl]benzamide?
The InChIKey is XYQSSICFTHMJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2N3OS2/c22-13-10-14(20-24-16-8-4-5-9-17(16)29-20)18(15(23)11-13)25-21(28)26-19(27)12-6-2-1-3-7-12/h1-11H,(H2,25,26,27,28).
What are the key properties of N-[[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]carbamothioyl]benzamide?
N-[[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]carbamothioyl]benzamide has a molecular weight of 458.40 g/mol, XLogP of 6.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17104248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).