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

C12H12BrN3OS2 — CID 46192852

IUPACN-[(5-bromo-1,3-benzothiazol-2-yl)carbamothioyl]butanamide
SMILESCCCC(=O)NC(=S)Nc1nc2cc(Br)ccc2s1
InChIInChI=1S/C12H12BrN3OS2/c1-2-3-10(17)15-11(18)16-12-14-8-6-7(13)4-5-9(8)19-12/h4-6H,2-3H2,1H3,(H2,14,15,16,17,18)
InChIKeyWACCDWZUBYRNHM-UHFFFAOYSA-N
MW358.29 g/mol
LogP3.67
Rot. Bonds3

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

N-[(5-bromo-1,3-benzothiazol-2-yl)carbamothioyl]butanamide (PubChem CID 46192852) has the molecular formula C12H12BrN3OS2 and a molecular weight of 358.29 g/mol. Its IUPAC name is N-[(5-bromo-1,3-benzothiazol-2-yl)carbamothioyl]butanamide.

Molecular Properties

Compound NameN-[(5-bromo-1,3-benzothiazol-2-yl)carbamothioyl]butanamide
PubChem CID46192852
Molecular FormulaC12H12BrN3OS2
Molecular Weight358.29 g/mol
Exact Mass356.96
IUPAC NameN-[(5-bromo-1,3-benzothiazol-2-yl)carbamothioyl]butanamide
SMILESCCCC(=O)NC(=S)Nc1nc2cc(Br)ccc2s1
InChIInChI=1S/C12H12BrN3OS2/c1-2-3-10(17)15-11(18)16-12-14-8-6-7(13)4-5-9(8)19-12/h4-6H,2-3H2,1H3,(H2,14,15,16,17,18)
InChIKeyWACCDWZUBYRNHM-UHFFFAOYSA-N
XLogP3.67
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.29
LogP ≤ 53.67
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-nitro-1,3-benzothiazol-2-yl)carbamothioyl]butanamide
CID 46192850
N-[(5-bromo-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 46192848
propan-2-yl 2-(butanoylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate
CID 17128406
methyl 3-[(5-bromo-1,3-benzothiazol-2-yl)amino]propanoate
CID 61295192
N-(6-bromo-1,3-benzothiazol-2-yl)hexanamide
CID 5058354
N-(6-bromo-1,3-benzothiazol-2-yl)undecanamide
CID 3680692
3-[(5-bromo-1,3-benzothiazol-2-yl)amino]propanamide
CID 43553812
2-[(5-bromo-1,3-benzothiazol-2-yl)amino]-N-ethylpropanamide
CID 54959098
3-bromo-N-[[2-(butanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]-4-methoxybenzamide
CID 23100746
5-bromo-N-pentan-2-yl-1,3-benzothiazol-2-amine
CID 43306540
N-[6-[3-(4-bromo-2-methylanilino)-3-oxopropyl]-1,3-benzothiazol-2-yl]butanamide
CID 46289504
methyl 2-[(3-bromobenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate
CID 17128924

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-1,3-benzothiazol-2-yl)carbamothioyl]butanamide?
The IUPAC name of N-[(5-bromo-1,3-benzothiazol-2-yl)carbamothioyl]butanamide (CID 46192852) is N-[(5-bromo-1,3-benzothiazol-2-yl)carbamothioyl]butanamide.
What is the SMILES notation for N-[(5-bromo-1,3-benzothiazol-2-yl)carbamothioyl]butanamide?
The canonical SMILES for N-[(5-bromo-1,3-benzothiazol-2-yl)carbamothioyl]butanamide is CCCC(=O)NC(=S)Nc1nc2cc(Br)ccc2s1.
What is the InChIKey of N-[(5-bromo-1,3-benzothiazol-2-yl)carbamothioyl]butanamide?
The InChIKey is WACCDWZUBYRNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3OS2/c1-2-3-10(17)15-11(18)16-12-14-8-6-7(13)4-5-9(8)19-12/h4-6H,2-3H2,1H3,(H2,14,15,16,17,18).
What are the key properties of N-[(5-bromo-1,3-benzothiazol-2-yl)carbamothioyl]butanamide?
N-[(5-bromo-1,3-benzothiazol-2-yl)carbamothioyl]butanamide has a molecular weight of 358.29 g/mol, XLogP of 3.67, 3 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]butanamide is sourced from PubChem (CID 46192852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).