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

C21H12Br2ClN3OS2 — CID 17316168

IUPACN-[[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]carbamothioyl]-4-chlorobenzamide
SMILESO=C(NC(=S)Nc1c(Br)cc(Br)cc1-c1nc2ccccc2s1)c1ccc(Cl)cc1
InChIInChI=1S/C21H12Br2ClN3OS2/c22-12-9-14(20-25-16-3-1-2-4-17(16)30-20)18(15(23)10-12)26-21(29)27-19(28)11-5-7-13(24)8-6-11/h1-10H,(H2,26,27,28,29)
InChIKeyRDFPWABMGJEBNK-UHFFFAOYSA-N
MW581.74 g/mol
LogP7.27
Rot. Bonds3

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

N-[[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]carbamothioyl]-4-chlorobenzamide (PubChem CID 17316168) has the molecular formula C21H12Br2ClN3OS2 and a molecular weight of 581.74 g/mol. Its IUPAC name is N-[[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]carbamothioyl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]carbamothioyl]-4-chlorobenzamide
PubChem CID17316168
Molecular FormulaC21H12Br2ClN3OS2
Molecular Weight581.74 g/mol
Exact Mass578.85
IUPAC NameN-[[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]carbamothioyl]-4-chlorobenzamide
SMILESO=C(NC(=S)Nc1c(Br)cc(Br)cc1-c1nc2ccccc2s1)c1ccc(Cl)cc1
InChIInChI=1S/C21H12Br2ClN3OS2/c22-12-9-14(20-25-16-3-1-2-4-17(16)30-20)18(15(23)10-12)26-21(29)27-19(28)11-5-7-13(24)8-6-11/h1-10H,(H2,26,27,28,29)
InChIKeyRDFPWABMGJEBNK-UHFFFAOYSA-N
XLogP7.27
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.74
LogP ≤ 57.27
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-dibromophenyl]carbamothioyl]thiophene-2-carboxamide
CID 17316265
N-[[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]carbamothioyl]benzamide
CID 17104248
N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-4-propan-2-ylbenzamide
CID 17318493
N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]naphthalene-2-carboxamide
CID 17318496
N-[[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 17316269
(E)-N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-3-(2,4-dichlorophenyl)prop-2-enamide
CID 17318566
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]-2-methylpropanamide
CID 17110415
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)phenyl]-4-bromobenzamide
CID 2067806
N-[[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]carbamothioyl]thiophene-2-carboxamide
CID 2233664
(2S)-N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-2-(2,4-dichlorophenoxy)propanamide
CID 124542374

Frequently Asked Questions

What is the IUPAC name of N-[[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]carbamothioyl]-4-chlorobenzamide?
The IUPAC name of N-[[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]carbamothioyl]-4-chlorobenzamide (CID 17316168) is N-[[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]carbamothioyl]-4-chlorobenzamide.
What is the SMILES notation for N-[[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]carbamothioyl]-4-chlorobenzamide?
The canonical SMILES for N-[[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]carbamothioyl]-4-chlorobenzamide is O=C(NC(=S)Nc1c(Br)cc(Br)cc1-c1nc2ccccc2s1)c1ccc(Cl)cc1.
What is the InChIKey of N-[[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]carbamothioyl]-4-chlorobenzamide?
The InChIKey is RDFPWABMGJEBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Br2ClN3OS2/c22-12-9-14(20-25-16-3-1-2-4-17(16)30-20)18(15(23)10-12)26-21(29)27-19(28)11-5-7-13(24)8-6-11/h1-10H,(H2,26,27,28,29).
What are the key properties of N-[[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]carbamothioyl]-4-chlorobenzamide?
N-[[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]carbamothioyl]-4-chlorobenzamide has a molecular weight of 581.74 g/mol, XLogP of 7.27, 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-dibromophenyl]carbamothioyl]-4-chlorobenzamide is sourced from PubChem (CID 17316168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).