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

C19H11Br2N3OS3 — CID 17316265

IUPACN-[[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]carbamothioyl]thiophene-2-carboxamide
SMILESO=C(NC(=S)Nc1c(Br)cc(Br)cc1-c1nc2ccccc2s1)c1cccs1
InChIInChI=1S/C19H11Br2N3OS3/c20-10-8-11(18-22-13-4-1-2-5-14(13)28-18)16(12(21)9-10)23-19(26)24-17(25)15-6-3-7-27-15/h1-9H,(H2,23,24,25,26)
InChIKeyIHPBQGTWBGYXJJ-UHFFFAOYSA-N
MW553.33 g/mol
LogP6.68
Rot. Bonds3

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

N-[[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]carbamothioyl]thiophene-2-carboxamide (PubChem CID 17316265) has the molecular formula C19H11Br2N3OS3 and a molecular weight of 553.33 g/mol. Its IUPAC name is N-[[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]carbamothioyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]carbamothioyl]thiophene-2-carboxamide
PubChem CID17316265
Molecular FormulaC19H11Br2N3OS3
Molecular Weight553.33 g/mol
Exact Mass550.84
IUPAC NameN-[[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]carbamothioyl]thiophene-2-carboxamide
SMILESO=C(NC(=S)Nc1c(Br)cc(Br)cc1-c1nc2ccccc2s1)c1cccs1
InChIInChI=1S/C19H11Br2N3OS3/c20-10-8-11(18-22-13-4-1-2-5-14(13)28-18)16(12(21)9-10)23-19(26)24-17(25)15-6-3-7-27-15/h1-9H,(H2,23,24,25,26)
InChIKeyIHPBQGTWBGYXJJ-UHFFFAOYSA-N
XLogP6.68
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.33
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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]-4-chlorobenzamide
CID 17316168
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-dibromophenyl]-2-methylpropanamide
CID 17110415
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
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-dichlorophenyl]carbamothioyl]benzamide
CID 17104248
N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]thiophene-2-carboxamide
CID 54859155
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-dibromophenyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 17318481
N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-2-chlorobenzamide
CID 4684584
N-[3-[2-(1,3-benzothiazol-2-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
CID 55368191

Frequently Asked Questions

What is the IUPAC name of N-[[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]carbamothioyl]thiophene-2-carboxamide?
The IUPAC name of N-[[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]carbamothioyl]thiophene-2-carboxamide (CID 17316265) is N-[[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]carbamothioyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]carbamothioyl]thiophene-2-carboxamide?
The canonical SMILES for N-[[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]carbamothioyl]thiophene-2-carboxamide is O=C(NC(=S)Nc1c(Br)cc(Br)cc1-c1nc2ccccc2s1)c1cccs1.
What is the InChIKey of N-[[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]carbamothioyl]thiophene-2-carboxamide?
The InChIKey is IHPBQGTWBGYXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11Br2N3OS3/c20-10-8-11(18-22-13-4-1-2-5-14(13)28-18)16(12(21)9-10)23-19(26)24-17(25)15-6-3-7-27-15/h1-9H,(H2,23,24,25,26).
What are the key properties of N-[[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]carbamothioyl]thiophene-2-carboxamide?
N-[[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]carbamothioyl]thiophene-2-carboxamide has a molecular weight of 553.33 g/mol, XLogP of 6.68, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]carbamothioyl]thiophene-2-carboxamide is sourced from PubChem (CID 17316265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).