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

C15H20ClNOS — CID 106133906

IUPACN-[(4-chlorocyclohexyl)methyl]-4-methylsulfanylbenzamide
SMILESCSc1ccc(C(=O)NCC2CCC(Cl)CC2)cc1
InChIInChI=1S/C15H20ClNOS/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)
InChIKeyJMTSYHPIMLQSES-UHFFFAOYSA-N
MW297.85 g/mol
LogP3.94
Rot. Bonds4

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

N-[(4-chlorocyclohexyl)methyl]-4-methylsulfanylbenzamide (PubChem CID 106133906) has the molecular formula C15H20ClNOS and a molecular weight of 297.85 g/mol. Its IUPAC name is N-[(4-chlorocyclohexyl)methyl]-4-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-[(4-chlorocyclohexyl)methyl]-4-methylsulfanylbenzamide
PubChem CID106133906
Molecular FormulaC15H20ClNOS
Molecular Weight297.85 g/mol
Exact Mass297.10
IUPAC NameN-[(4-chlorocyclohexyl)methyl]-4-methylsulfanylbenzamide
SMILESCSc1ccc(C(=O)NCC2CCC(Cl)CC2)cc1
InChIInChI=1S/C15H20ClNOS/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)
InChIKeyJMTSYHPIMLQSES-UHFFFAOYSA-N
XLogP3.94
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.85
LogP ≤ 53.94
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-bromocyclohexyl)methyl]-4-methylsulfanylbenzamide
CID 106134799
N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-4-methylsulfanylbenzamide
CID 78870756
N-[(4-chlorocyclohexyl)methyl]-4-nitrobenzamide
CID 106133527
N-[(3-chlorocyclopentyl)methyl]-4-fluorobenzamide
CID 106127378
4-methylsulfanyl-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide
CID 91792844
3-bromo-N-[(4-chlorocyclohexyl)methyl]-4-fluorobenzamide
CID 114147917
2-chloro-N-[(3-chlorocyclopentyl)methyl]-5-methylsulfanylbenzamide
CID 114146880
N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-methylsulfanylbenzamide
CID 120943236
N-[(4-chlorocyclohexyl)methyl]-3-methoxy-4-methylbenzamide
CID 106133824
N-(cyclohexylmethyl)-4-propan-2-ylsulfanylbenzamide
CID 55835118
N-(cyclopropylmethyl)-4-(ethylamino)benzamide
CID 62173113
4-carbamothioyl-N-(cyclopropylmethyl)benzamide
CID 24690503

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorocyclohexyl)methyl]-4-methylsulfanylbenzamide?
The IUPAC name of N-[(4-chlorocyclohexyl)methyl]-4-methylsulfanylbenzamide (CID 106133906) is N-[(4-chlorocyclohexyl)methyl]-4-methylsulfanylbenzamide.
What is the SMILES notation for N-[(4-chlorocyclohexyl)methyl]-4-methylsulfanylbenzamide?
The canonical SMILES for N-[(4-chlorocyclohexyl)methyl]-4-methylsulfanylbenzamide is CSc1ccc(C(=O)NCC2CCC(Cl)CC2)cc1.
What is the InChIKey of N-[(4-chlorocyclohexyl)methyl]-4-methylsulfanylbenzamide?
The InChIKey is JMTSYHPIMLQSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNOS/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-chlorocyclohexyl)methyl]-4-methylsulfanylbenzamide?
N-[(4-chlorocyclohexyl)methyl]-4-methylsulfanylbenzamide has a molecular weight of 297.85 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorocyclohexyl)methyl]-4-methylsulfanylbenzamide is sourced from PubChem (CID 106133906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).