N-[[1-(hydroxymethyl)cyclohexyl]methyl]-2-methyl-5-sulfanylbenzamide

C16H23NO2S — CID 107034278

IUPACN-[[1-(hydroxymethyl)cyclohexyl]methyl]-2-methyl-5-sulfanylbenzamide
SMILESCc1ccc(S)cc1C(=O)NCC1(CO)CCCCC1
InChIInChI=1S/C16H23NO2S/c1-12-5-6-13(20)9-14(12)15(19)17-10-16(11-18)7-3-2-4-8-16/h5-6,9,18,20H,2-4,7-8,10-11H2,1H3,(H,17,19)
InChIKeyAVSHCJKGDWWZAF-UHFFFAOYSA-N
MW293.43 g/mol
LogP2.96
Rot. Bonds4

About N-[[1-(hydroxymethyl)cyclohexyl]methyl]-2-methyl-5-sulfanylbenzamide

N-[[1-(hydroxymethyl)cyclohexyl]methyl]-2-methyl-5-sulfanylbenzamide (PubChem CID 107034278) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is N-[[1-(hydroxymethyl)cyclohexyl]methyl]-2-methyl-5-sulfanylbenzamide.

Molecular Properties

Compound NameN-[[1-(hydroxymethyl)cyclohexyl]methyl]-2-methyl-5-sulfanylbenzamide
PubChem CID107034278
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC NameN-[[1-(hydroxymethyl)cyclohexyl]methyl]-2-methyl-5-sulfanylbenzamide
SMILESCc1ccc(S)cc1C(=O)NCC1(CO)CCCCC1
InChIInChI=1S/C16H23NO2S/c1-12-5-6-13(20)9-14(12)15(19)17-10-16(11-18)7-3-2-4-8-16/h5-6,9,18,20H,2-4,7-8,10-11H2,1H3,(H,17,19)
InChIKeyAVSHCJKGDWWZAF-UHFFFAOYSA-N
XLogP2.96
TPSA49.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-2-methylbenzamide
CID 113294009
5-amino-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-2-methylbenzamide
CID 115357784
4-amino-N-[[1-(hydroxymethyl)cyclohexyl]methyl]-2-methylbenzamide
CID 103965180
N-[[1-(hydroxymethyl)cyclohexyl]methyl]-2,6-dimethylpyridine-3-carboxamide
CID 115701312
3-hydroxy-N-[[1-(hydroxymethyl)cyclohexyl]methyl]-4-methylbenzamide
CID 115993853
3-bromo-N-[[1-(hydroxymethyl)cyclohexyl]methyl]-4-methylbenzamide
CID 115701184
N-[[1-(hydroxymethyl)cyclopentyl]methyl]-2-methylfuran-3-carboxamide
CID 115362271
2-[[1-(hydroxymethyl)cyclohexyl]methylcarbamoyl]benzoic acid
CID 103965490
N-[[1-(chloromethyl)cyclopentyl]methyl]-5-fluoro-2-methylbenzamide
CID 113294793
4-fluoro-N-[[1-(hydroxymethyl)cyclohexyl]methyl]-3-methylbenzamide
CID 115701270
N-(5-hydroxypentyl)-2-methyl-5-sulfanylbenzamide
CID 107323824
4-chloro-2-fluoro-N-[[1-(hydroxymethyl)cyclopentyl]methyl]benzamide
CID 115362566

Frequently Asked Questions

What is the IUPAC name of N-[[1-(hydroxymethyl)cyclohexyl]methyl]-2-methyl-5-sulfanylbenzamide?
The IUPAC name of N-[[1-(hydroxymethyl)cyclohexyl]methyl]-2-methyl-5-sulfanylbenzamide (CID 107034278) is N-[[1-(hydroxymethyl)cyclohexyl]methyl]-2-methyl-5-sulfanylbenzamide.
What is the SMILES notation for N-[[1-(hydroxymethyl)cyclohexyl]methyl]-2-methyl-5-sulfanylbenzamide?
The canonical SMILES for N-[[1-(hydroxymethyl)cyclohexyl]methyl]-2-methyl-5-sulfanylbenzamide is Cc1ccc(S)cc1C(=O)NCC1(CO)CCCCC1.
What is the InChIKey of N-[[1-(hydroxymethyl)cyclohexyl]methyl]-2-methyl-5-sulfanylbenzamide?
The InChIKey is AVSHCJKGDWWZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-12-5-6-13(20)9-14(12)15(19)17-10-16(11-18)7-3-2-4-8-16/h5-6,9,18,20H,2-4,7-8,10-11H2,1H3,(H,17,19).
What are the key properties of N-[[1-(hydroxymethyl)cyclohexyl]methyl]-2-methyl-5-sulfanylbenzamide?
N-[[1-(hydroxymethyl)cyclohexyl]methyl]-2-methyl-5-sulfanylbenzamide has a molecular weight of 293.43 g/mol, XLogP of 2.96, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(hydroxymethyl)cyclohexyl]methyl]-2-methyl-5-sulfanylbenzamide is sourced from PubChem (CID 107034278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).