N-[(3-bromocyclohexyl)methyl]-2-methylsulfanylbenzamide

C15H20BrNOS — CID 114147792

IUPACN-[(3-bromocyclohexyl)methyl]-2-methylsulfanylbenzamide
SMILESCSc1ccccc1C(=O)NCC1CCCC(Br)C1
InChIInChI=1S/C15H20BrNOS/c1-19-14-8-3-2-7-13(14)15(18)17-10-11-5-4-6-12(16)9-11/h2-3,7-8,11-12H,4-6,9-10H2,1H3,(H,17,18)
InChIKeyBAUFHHORHQOVNO-UHFFFAOYSA-N
MW342.30 g/mol
LogP4.09
Rot. Bonds4

About N-[(3-bromocyclohexyl)methyl]-2-methylsulfanylbenzamide

N-[(3-bromocyclohexyl)methyl]-2-methylsulfanylbenzamide (PubChem CID 114147792) has the molecular formula C15H20BrNOS and a molecular weight of 342.30 g/mol. Its IUPAC name is N-[(3-bromocyclohexyl)methyl]-2-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-[(3-bromocyclohexyl)methyl]-2-methylsulfanylbenzamide
PubChem CID114147792
Molecular FormulaC15H20BrNOS
Molecular Weight342.30 g/mol
Exact Mass341.04
IUPAC NameN-[(3-bromocyclohexyl)methyl]-2-methylsulfanylbenzamide
SMILESCSc1ccccc1C(=O)NCC1CCCC(Br)C1
InChIInChI=1S/C15H20BrNOS/c1-19-14-8-3-2-7-13(14)15(18)17-10-11-5-4-6-12(16)9-11/h2-3,7-8,11-12H,4-6,9-10H2,1H3,(H,17,18)
InChIKeyBAUFHHORHQOVNO-UHFFFAOYSA-N
XLogP4.09
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.30
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[(3-chlorocyclopentyl)methyl]-2-methylsulfanylbenzamide
CID 106127010
N-[(3-bromocyclohexyl)methyl]-2-chloro-5-methylsulfanylbenzamide
CID 106132547
N-[(3-bromocyclopentyl)methyl]-2-methylbenzamide
CID 106128335
2-methylsulfanyl-N-(pyrrolidin-3-ylmethyl)benzamide
CID 80564481
N-[(3-bromocyclopentyl)methyl]-2-methoxybenzamide
CID 106128171
2-methylsulfanyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 2228852
N-[(3-hydroxycyclohexyl)methyl]-2-(3-methylbut-2-enylsulfanyl)benzamide
CID 111460429
N-[(3-bromocyclohexyl)methyl]-2-chlorofuran-3-carboxamide
CID 106132945
2-methylsulfanyl-N-[(1-phenylpyrrolidin-2-yl)methyl]benzamide
CID 90619767
2-methoxy-N-[[(1R,3R)-3-[[(2-methoxybenzoyl)amino]methyl]cyclohexyl]methyl]benzamide
CID 7649857
N-(2-bromocyclopentyl)-2-methylsulfanylbenzamide
CID 80662433
2-(difluoromethylsulfanyl)-N-[(3-hydroxycyclopentyl)methyl]benzamide
CID 103279883

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromocyclohexyl)methyl]-2-methylsulfanylbenzamide?
The IUPAC name of N-[(3-bromocyclohexyl)methyl]-2-methylsulfanylbenzamide (CID 114147792) is N-[(3-bromocyclohexyl)methyl]-2-methylsulfanylbenzamide.
What is the SMILES notation for N-[(3-bromocyclohexyl)methyl]-2-methylsulfanylbenzamide?
The canonical SMILES for N-[(3-bromocyclohexyl)methyl]-2-methylsulfanylbenzamide is CSc1ccccc1C(=O)NCC1CCCC(Br)C1.
What is the InChIKey of N-[(3-bromocyclohexyl)methyl]-2-methylsulfanylbenzamide?
The InChIKey is BAUFHHORHQOVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNOS/c1-19-14-8-3-2-7-13(14)15(18)17-10-11-5-4-6-12(16)9-11/h2-3,7-8,11-12H,4-6,9-10H2,1H3,(H,17,18).
What are the key properties of N-[(3-bromocyclohexyl)methyl]-2-methylsulfanylbenzamide?
N-[(3-bromocyclohexyl)methyl]-2-methylsulfanylbenzamide has a molecular weight of 342.30 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromocyclohexyl)methyl]-2-methylsulfanylbenzamide is sourced from PubChem (CID 114147792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).