N-[(1-hydroxycyclohexyl)methyl]-2-(4-methylphenyl)sulfanylpropanamide

C17H25NO2S — CID 131912764

IUPACN-[(1-hydroxycyclohexyl)methyl]-2-(4-methylphenyl)sulfanylpropanamide
SMILESCc1ccc(SC(C)C(=O)NCC2(O)CCCCC2)cc1
InChIInChI=1S/C17H25NO2S/c1-13-6-8-15(9-7-13)21-14(2)16(19)18-12-17(20)10-4-3-5-11-17/h6-9,14,20H,3-5,10-12H2,1-2H3,(H,18,19)
InChIKeyBNXYOWMLFKBPET-UHFFFAOYSA-N
MW307.46 g/mol
LogP3.29
Rot. Bonds5

About N-[(1-hydroxycyclohexyl)methyl]-2-(4-methylphenyl)sulfanylpropanamide

N-[(1-hydroxycyclohexyl)methyl]-2-(4-methylphenyl)sulfanylpropanamide (PubChem CID 131912764) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is N-[(1-hydroxycyclohexyl)methyl]-2-(4-methylphenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-[(1-hydroxycyclohexyl)methyl]-2-(4-methylphenyl)sulfanylpropanamide
PubChem CID131912764
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC NameN-[(1-hydroxycyclohexyl)methyl]-2-(4-methylphenyl)sulfanylpropanamide
SMILESCc1ccc(SC(C)C(=O)NCC2(O)CCCCC2)cc1
InChIInChI=1S/C17H25NO2S/c1-13-6-8-15(9-7-13)21-14(2)16(19)18-12-17(20)10-4-3-5-11-17/h6-9,14,20H,3-5,10-12H2,1-2H3,(H,18,19)
InChIKeyBNXYOWMLFKBPET-UHFFFAOYSA-N
XLogP3.29
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-chlorophenyl)sulfanyl-N-[(1-hydroxycyclopentyl)methyl]propanamide
CID 111331233
N-[(4-aminooxan-4-yl)methyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 154576836
2-(4-methylphenyl)sulfanyl-N-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methyl]propanamide
CID 131919326
N-[(1-hydroxycyclopentyl)methyl]-2-pyridin-2-ylsulfanylpropanamide
CID 111977244
N-[(1-hydroxycyclohexyl)methyl]-2-methylpropanamide
CID 58767519
(2R)-N-(2-methoxyethyl)-2-(4-methylphenyl)sulfanylpropanamide
CID 39082812
2-(4-methylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide
CID 78760732
4-[(1-hydroxycyclohexyl)methylamino]-2,3-dimethyl-4-oxobutanoic acid
CID 103498630
3-amino-2-methyl-N-[[1-(4-methylphenyl)sulfanylcyclopentyl]methyl]butanamide
CID 120502289
(2S)-N-(3-methoxypropyl)-2-(4-methylphenyl)sulfanylpropanamide
CID 39082799
2-(2-fluorophenyl)-N-[(1-hydroxycycloheptyl)methyl]propanamide
CID 111433244
(2S)-N-[(4-chlorophenyl)methyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 848333

Frequently Asked Questions

What is the IUPAC name of N-[(1-hydroxycyclohexyl)methyl]-2-(4-methylphenyl)sulfanylpropanamide?
The IUPAC name of N-[(1-hydroxycyclohexyl)methyl]-2-(4-methylphenyl)sulfanylpropanamide (CID 131912764) is N-[(1-hydroxycyclohexyl)methyl]-2-(4-methylphenyl)sulfanylpropanamide.
What is the SMILES notation for N-[(1-hydroxycyclohexyl)methyl]-2-(4-methylphenyl)sulfanylpropanamide?
The canonical SMILES for N-[(1-hydroxycyclohexyl)methyl]-2-(4-methylphenyl)sulfanylpropanamide is Cc1ccc(SC(C)C(=O)NCC2(O)CCCCC2)cc1.
What is the InChIKey of N-[(1-hydroxycyclohexyl)methyl]-2-(4-methylphenyl)sulfanylpropanamide?
The InChIKey is BNXYOWMLFKBPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2S/c1-13-6-8-15(9-7-13)21-14(2)16(19)18-12-17(20)10-4-3-5-11-17/h6-9,14,20H,3-5,10-12H2,1-2H3,(H,18,19).
What are the key properties of N-[(1-hydroxycyclohexyl)methyl]-2-(4-methylphenyl)sulfanylpropanamide?
N-[(1-hydroxycyclohexyl)methyl]-2-(4-methylphenyl)sulfanylpropanamide has a molecular weight of 307.46 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-hydroxycyclohexyl)methyl]-2-(4-methylphenyl)sulfanylpropanamide is sourced from PubChem (CID 131912764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).