N-[(5-bromo-1,3-benzothiazol-2-yl)carbamothioyl]benzamide

C15H10BrN3OS2 — CID 46192848

IUPACN-[(5-bromo-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1nc2cc(Br)ccc2s1)c1ccccc1
InChIInChI=1S/C15H10BrN3OS2/c16-10-6-7-12-11(8-10)17-15(22-12)19-14(21)18-13(20)9-4-2-1-3-5-9/h1-8H,(H2,17,18,19,20,21)
InChIKeyYRLAXTONUAHXJM-UHFFFAOYSA-N
MW392.30 g/mol
LogP4.19
Rot. Bonds2

About N-[(5-bromo-1,3-benzothiazol-2-yl)carbamothioyl]benzamide

N-[(5-bromo-1,3-benzothiazol-2-yl)carbamothioyl]benzamide (PubChem CID 46192848) has the molecular formula C15H10BrN3OS2 and a molecular weight of 392.30 g/mol. Its IUPAC name is N-[(5-bromo-1,3-benzothiazol-2-yl)carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[(5-bromo-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
PubChem CID46192848
Molecular FormulaC15H10BrN3OS2
Molecular Weight392.30 g/mol
Exact Mass390.94
IUPAC NameN-[(5-bromo-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1nc2cc(Br)ccc2s1)c1ccccc1
InChIInChI=1S/C15H10BrN3OS2/c16-10-6-7-12-11(8-10)17-15(22-12)19-14(21)18-13(20)9-4-2-1-3-5-9/h1-8H,(H2,17,18,19,20,21)
InChIKeyYRLAXTONUAHXJM-UHFFFAOYSA-N
XLogP4.19
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.30
LogP ≤ 54.19
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-[(5-bromo-1,3-benzothiazol-2-yl)carbamothioyl]butanamide
CID 46192852
N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 3332338
methyl 2-[(3-bromobenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate
CID 17128924
N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-phenylbenzamide
CID 2905350
N-[[2-[2-(4-bromophenyl)ethylamino]-1,3-benzothiazol-6-yl]carbamothioyl]benzamide
CID 10414012
N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 953877
methyl 2-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate
CID 17128932
N-(1,3-benzothiazol-2-ylcarbamothioyl)-3,4,5-triethoxybenzamide
CID 1339348
3-iodo-N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 5134910
N-(1,3-benzothiazol-2-ylcarbamothioyl)-3-chloro-4-methoxybenzamide
CID 1139259
N-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamothioyl]benzamide
CID 693358
N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-3-methylbenzamide
CID 4012080

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-1,3-benzothiazol-2-yl)carbamothioyl]benzamide?
The IUPAC name of N-[(5-bromo-1,3-benzothiazol-2-yl)carbamothioyl]benzamide (CID 46192848) is N-[(5-bromo-1,3-benzothiazol-2-yl)carbamothioyl]benzamide.
What is the SMILES notation for N-[(5-bromo-1,3-benzothiazol-2-yl)carbamothioyl]benzamide?
The canonical SMILES for N-[(5-bromo-1,3-benzothiazol-2-yl)carbamothioyl]benzamide is O=C(NC(=S)Nc1nc2cc(Br)ccc2s1)c1ccccc1.
What is the InChIKey of N-[(5-bromo-1,3-benzothiazol-2-yl)carbamothioyl]benzamide?
The InChIKey is YRLAXTONUAHXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrN3OS2/c16-10-6-7-12-11(8-10)17-15(22-12)19-14(21)18-13(20)9-4-2-1-3-5-9/h1-8H,(H2,17,18,19,20,21).
What are the key properties of N-[(5-bromo-1,3-benzothiazol-2-yl)carbamothioyl]benzamide?
N-[(5-bromo-1,3-benzothiazol-2-yl)carbamothioyl]benzamide has a molecular weight of 392.30 g/mol, XLogP of 4.19, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-1,3-benzothiazol-2-yl)carbamothioyl]benzamide is sourced from PubChem (CID 46192848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).