N-[(4-bromocyclohexyl)methyl]-4-methylsulfanylbenzamide

C15H20BrNOS — CID 106134799

IUPACN-[(4-bromocyclohexyl)methyl]-4-methylsulfanylbenzamide
SMILESCSc1ccc(C(=O)NCC2CCC(Br)CC2)cc1
InChIInChI=1S/C15H20BrNOS/c1-19-14-8-4-12(5-9-14)15(18)17-10-11-2-6-13(16)7-3-11/h4-5,8-9,11,13H,2-3,6-7,10H2,1H3,(H,17,18)
InChIKeyWPACCDVFBMELHD-UHFFFAOYSA-N
MW342.30 g/mol
LogP4.09
Rot. Bonds4

About N-[(4-bromocyclohexyl)methyl]-4-methylsulfanylbenzamide

N-[(4-bromocyclohexyl)methyl]-4-methylsulfanylbenzamide (PubChem CID 106134799) has the molecular formula C15H20BrNOS and a molecular weight of 342.30 g/mol. Its IUPAC name is N-[(4-bromocyclohexyl)methyl]-4-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-[(4-bromocyclohexyl)methyl]-4-methylsulfanylbenzamide
PubChem CID106134799
Molecular FormulaC15H20BrNOS
Molecular Weight342.30 g/mol
Exact Mass341.04
IUPAC NameN-[(4-bromocyclohexyl)methyl]-4-methylsulfanylbenzamide
SMILESCSc1ccc(C(=O)NCC2CCC(Br)CC2)cc1
InChIInChI=1S/C15H20BrNOS/c1-19-14-8-4-12(5-9-14)15(18)17-10-11-2-6-13(16)7-3-11/h4-5,8-9,11,13H,2-3,6-7,10H2,1H3,(H,17,18)
InChIKeyWPACCDVFBMELHD-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-[(4-chlorocyclohexyl)methyl]-4-methylsulfanylbenzamide
CID 106133906
N-[(4-bromocyclohexyl)methyl]benzamide
CID 106134088
N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-4-methylsulfanylbenzamide
CID 78870756
N-[(4-bromocyclohexyl)methyl]-3-methylbenzamide
CID 106134528
4-methylsulfanyl-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide
CID 91792844
3,5-dibromo-N-[(4-bromocyclohexyl)methyl]benzamide
CID 106134583
N-[(3-bromocyclopentyl)methyl]-4-(dimethylamino)benzamide
CID 106127955
N-[(4-bromocyclohexyl)methyl]-5-methylfuran-3-carboxamide
CID 106134580
N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-methylsulfanylbenzamide
CID 120943236
N-(cyclohexylmethyl)-4-propan-2-ylsulfanylbenzamide
CID 55835118
5-bromo-N-[(4-bromocyclohexyl)methyl]pyridine-3-carboxamide
CID 114148085
N-(cyclopropylmethyl)-4-(ethylamino)benzamide
CID 62173113

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromocyclohexyl)methyl]-4-methylsulfanylbenzamide?
The IUPAC name of N-[(4-bromocyclohexyl)methyl]-4-methylsulfanylbenzamide (CID 106134799) is N-[(4-bromocyclohexyl)methyl]-4-methylsulfanylbenzamide.
What is the SMILES notation for N-[(4-bromocyclohexyl)methyl]-4-methylsulfanylbenzamide?
The canonical SMILES for N-[(4-bromocyclohexyl)methyl]-4-methylsulfanylbenzamide is CSc1ccc(C(=O)NCC2CCC(Br)CC2)cc1.
What is the InChIKey of N-[(4-bromocyclohexyl)methyl]-4-methylsulfanylbenzamide?
The InChIKey is WPACCDVFBMELHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNOS/c1-19-14-8-4-12(5-9-14)15(18)17-10-11-2-6-13(16)7-3-11/h4-5,8-9,11,13H,2-3,6-7,10H2,1H3,(H,17,18).
What are the key properties of N-[(4-bromocyclohexyl)methyl]-4-methylsulfanylbenzamide?
N-[(4-bromocyclohexyl)methyl]-4-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-[(4-bromocyclohexyl)methyl]-4-methylsulfanylbenzamide is sourced from PubChem (CID 106134799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).