3-bromo-5-chloro-N-(3-cyanothiolan-3-yl)benzamide

C12H10BrClN2OS — CID 103827156

IUPAC3-bromo-5-chloro-N-(3-cyanothiolan-3-yl)benzamide
SMILESN#CC1(NC(=O)c2cc(Cl)cc(Br)c2)CCSC1
InChIInChI=1S/C12H10BrClN2OS/c13-9-3-8(4-10(14)5-9)11(17)16-12(6-15)1-2-18-7-12/h3-5H,1-2,7H2,(H,16,17)
InChIKeyZIKKBENNYZNYBV-UHFFFAOYSA-N
MW345.65 g/mol
LogP3.23
Rot. Bonds2

About 3-bromo-5-chloro-N-(3-cyanothiolan-3-yl)benzamide

3-bromo-5-chloro-N-(3-cyanothiolan-3-yl)benzamide (PubChem CID 103827156) has the molecular formula C12H10BrClN2OS and a molecular weight of 345.65 g/mol. Its IUPAC name is 3-bromo-5-chloro-N-(3-cyanothiolan-3-yl)benzamide.

Molecular Properties

Compound Name3-bromo-5-chloro-N-(3-cyanothiolan-3-yl)benzamide
PubChem CID103827156
Molecular FormulaC12H10BrClN2OS
Molecular Weight345.65 g/mol
Exact Mass343.94
IUPAC Name3-bromo-5-chloro-N-(3-cyanothiolan-3-yl)benzamide
SMILESN#CC1(NC(=O)c2cc(Cl)cc(Br)c2)CCSC1
InChIInChI=1S/C12H10BrClN2OS/c13-9-3-8(4-10(14)5-9)11(17)16-12(6-15)1-2-18-7-12/h3-5H,1-2,7H2,(H,16,17)
InChIKeyZIKKBENNYZNYBV-UHFFFAOYSA-N
XLogP3.23
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.65
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-5-chloro-N-(1-cyanocyclopentyl)benzamide
CID 103827162
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CID 103764911
3-bromo-N-[(3R)-3-cyanothiolan-3-yl]-4-methylbenzamide
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2,6-dichloro-N-(3-cyanothiolan-3-yl)pyridine-3-carboxamide
CID 103772029
3-(chloromethyl)-N-(3-cyanothiolan-3-yl)benzamide
CID 43519561
6-chloro-N-(3-cyanothiolan-3-yl)pyridine-2-carboxamide
CID 62234577
2-bromo-N-(3-cyanothiolan-3-yl)-5-fluorobenzamide
CID 54877568
3-bromo-N-(3-cyanothiolan-3-yl)-2-fluorobenzamide
CID 106547570
N-(3-cyanothiolan-3-yl)-4-(ethylsulfanylmethyl)benzamide
CID 51088989
2-chloro-N-(3-cyanothiolan-3-yl)-3-nitrobenzamide
CID 115931084
methyl N-(3-cyanothiolan-3-yl)carbamate
CID 130878721
N-(3-cyanothiolan-3-yl)-2-fluoro-4-methylbenzamide
CID 79788302

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-N-(3-cyanothiolan-3-yl)benzamide?
The IUPAC name of 3-bromo-5-chloro-N-(3-cyanothiolan-3-yl)benzamide (CID 103827156) is 3-bromo-5-chloro-N-(3-cyanothiolan-3-yl)benzamide.
What is the SMILES notation for 3-bromo-5-chloro-N-(3-cyanothiolan-3-yl)benzamide?
The canonical SMILES for 3-bromo-5-chloro-N-(3-cyanothiolan-3-yl)benzamide is N#CC1(NC(=O)c2cc(Cl)cc(Br)c2)CCSC1.
What is the InChIKey of 3-bromo-5-chloro-N-(3-cyanothiolan-3-yl)benzamide?
The InChIKey is ZIKKBENNYZNYBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClN2OS/c13-9-3-8(4-10(14)5-9)11(17)16-12(6-15)1-2-18-7-12/h3-5H,1-2,7H2,(H,16,17).
What are the key properties of 3-bromo-5-chloro-N-(3-cyanothiolan-3-yl)benzamide?
3-bromo-5-chloro-N-(3-cyanothiolan-3-yl)benzamide has a molecular weight of 345.65 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chloro-N-(3-cyanothiolan-3-yl)benzamide is sourced from PubChem (CID 103827156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).