3-bromo-N-[(3R)-3-cyanothiolan-3-yl]-4-methylbenzamide

C13H13BrN2OS — CID 96522685

IUPAC3-bromo-N-[(3R)-3-cyanothiolan-3-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N[C@@]2(C#N)CCSC2)cc1Br
InChIInChI=1S/C13H13BrN2OS/c1-9-2-3-10(6-11(9)14)12(17)16-13(7-15)4-5-18-8-13/h2-3,6H,4-5,8H2,1H3,(H,16,17)/t13-/m1/s1
InChIKeyQULDXYDTEJIIMC-CYBMUJFWSA-N
MW325.23 g/mol
LogP2.89
Rot. Bonds2

About 3-bromo-N-[(3R)-3-cyanothiolan-3-yl]-4-methylbenzamide

3-bromo-N-[(3R)-3-cyanothiolan-3-yl]-4-methylbenzamide (PubChem CID 96522685) has the molecular formula C13H13BrN2OS and a molecular weight of 325.23 g/mol. Its IUPAC name is 3-bromo-N-[(3R)-3-cyanothiolan-3-yl]-4-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-[(3R)-3-cyanothiolan-3-yl]-4-methylbenzamide
PubChem CID96522685
Molecular FormulaC13H13BrN2OS
Molecular Weight325.23 g/mol
Exact Mass323.99
IUPAC Name3-bromo-N-[(3R)-3-cyanothiolan-3-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N[C@@]2(C#N)CCSC2)cc1Br
InChIInChI=1S/C13H13BrN2OS/c1-9-2-3-10(6-11(9)14)12(17)16-13(7-15)4-5-18-8-13/h2-3,6H,4-5,8H2,1H3,(H,16,17)/t13-/m1/s1
InChIKeyQULDXYDTEJIIMC-CYBMUJFWSA-N
XLogP2.89
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.23
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-N-[(3-hydroxythiolan-3-yl)methyl]-4-methylbenzamide
CID 111596827
2-bromo-4-chloro-N-(3-cyanothiolan-3-yl)benzamide
CID 103764911
2-bromo-N-(3-cyanothiolan-3-yl)-5-fluorobenzamide
CID 54877568
3-bromo-5-chloro-N-(3-cyanothiolan-3-yl)benzamide
CID 103827156
3-bromo-N-(3-cyanothiolan-3-yl)-2-fluorobenzamide
CID 106547570
N-[(3S)-3-cyanothiolan-3-yl]-3,4,7-trimethyl-1-benzofuran-2-carboxamide
CID 95305350
N-(3-cyanothiolan-3-yl)-4-(ethylsulfanylmethyl)benzamide
CID 51088989
N-(3-cyanothiolan-3-yl)-2-fluoro-4-methylbenzamide
CID 79788302
3-(chloromethyl)-N-(3-cyanothiolan-3-yl)benzamide
CID 43519561
N-[(3R)-3-cyanothiolan-3-yl]-2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 95263458
3-bromo-N-(1-cyanocyclopentyl)-4-fluorobenzamide
CID 103707335
N-(1-cyanocyclohexyl)-3-hydroxy-4-methylbenzamide
CID 60718518

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(3R)-3-cyanothiolan-3-yl]-4-methylbenzamide?
The IUPAC name of 3-bromo-N-[(3R)-3-cyanothiolan-3-yl]-4-methylbenzamide (CID 96522685) is 3-bromo-N-[(3R)-3-cyanothiolan-3-yl]-4-methylbenzamide.
What is the SMILES notation for 3-bromo-N-[(3R)-3-cyanothiolan-3-yl]-4-methylbenzamide?
The canonical SMILES for 3-bromo-N-[(3R)-3-cyanothiolan-3-yl]-4-methylbenzamide is Cc1ccc(C(=O)N[C@@]2(C#N)CCSC2)cc1Br.
What is the InChIKey of 3-bromo-N-[(3R)-3-cyanothiolan-3-yl]-4-methylbenzamide?
The InChIKey is QULDXYDTEJIIMC-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H13BrN2OS/c1-9-2-3-10(6-11(9)14)12(17)16-13(7-15)4-5-18-8-13/h2-3,6H,4-5,8H2,1H3,(H,16,17)/t13-/m1/s1.
What are the key properties of 3-bromo-N-[(3R)-3-cyanothiolan-3-yl]-4-methylbenzamide?
3-bromo-N-[(3R)-3-cyanothiolan-3-yl]-4-methylbenzamide has a molecular weight of 325.23 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(3R)-3-cyanothiolan-3-yl]-4-methylbenzamide is sourced from PubChem (CID 96522685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).