N-[[3-(2-methylpropoxy)phenyl]methyl]thiomorpholine-4-carboxamide

C16H24N2O2S — CID 60580826

IUPACN-[[3-(2-methylpropoxy)phenyl]methyl]thiomorpholine-4-carboxamide
SMILESCC(C)COc1cccc(CNC(=O)N2CCSCC2)c1
InChIInChI=1S/C16H24N2O2S/c1-13(2)12-20-15-5-3-4-14(10-15)11-17-16(19)18-6-8-21-9-7-18/h3-5,10,13H,6-9,11-12H2,1-2H3,(H,17,19)
InChIKeyZJSGQTHZJRTBNF-UHFFFAOYSA-N
MW308.45 g/mol
LogP2.98
Rot. Bonds5

About N-[[3-(2-methylpropoxy)phenyl]methyl]thiomorpholine-4-carboxamide

N-[[3-(2-methylpropoxy)phenyl]methyl]thiomorpholine-4-carboxamide (PubChem CID 60580826) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is N-[[3-(2-methylpropoxy)phenyl]methyl]thiomorpholine-4-carboxamide.

Molecular Properties

Compound NameN-[[3-(2-methylpropoxy)phenyl]methyl]thiomorpholine-4-carboxamide
PubChem CID60580826
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC NameN-[[3-(2-methylpropoxy)phenyl]methyl]thiomorpholine-4-carboxamide
SMILESCC(C)COc1cccc(CNC(=O)N2CCSCC2)c1
InChIInChI=1S/C16H24N2O2S/c1-13(2)12-20-15-5-3-4-14(10-15)11-17-16(19)18-6-8-21-9-7-18/h3-5,10,13H,6-9,11-12H2,1-2H3,(H,17,19)
InChIKeyZJSGQTHZJRTBNF-UHFFFAOYSA-N
XLogP2.98
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-(2-methylpropoxy)phenyl]methyl]-6,8-dioxo-2,5,7-triazaspiro[3.4]octane-2-carboxamide
CID 154770837
N-[(3-bromophenyl)methyl]thiomorpholine-4-carboxamide
CID 60601822
2-chloro-N-[[3-(2-methylpropoxy)phenyl]methyl]acetamide
CID 166403692
1-[[(2R)-1,4-dimethylpiperazin-2-yl]methyl]-3-[[3-(2-methylpropoxy)phenyl]methyl]urea
CID 96516446
tert-butyl N-[[3-(2-methylpropoxy)phenyl]methyl]carbamate
CID 138586671
2-amino-N-[[3-(2-methylpropoxy)phenyl]methyl]pentanamide
CID 119304653
1-(1-hydroxybutan-2-yl)-3-[[3-(2-methylpropoxy)phenyl]methyl]urea
CID 110904194
N-[[3-(2-methylpropoxy)phenyl]methyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119937835
4-(furan-2-carbonyl)-N'-methyl-N-[[3-(2-methylpropoxy)phenyl]methyl]piperazine-1-carboximidamide
CID 111168323
1-[[3-(2,2-difluoroethoxy)phenyl]methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122122618
3-amino-N-[[3-(2-methylpropoxy)phenyl]methyl]benzamide;hydrochloride
CID 119751160
(3S)-N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 95597538

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-methylpropoxy)phenyl]methyl]thiomorpholine-4-carboxamide?
The IUPAC name of N-[[3-(2-methylpropoxy)phenyl]methyl]thiomorpholine-4-carboxamide (CID 60580826) is N-[[3-(2-methylpropoxy)phenyl]methyl]thiomorpholine-4-carboxamide.
What is the SMILES notation for N-[[3-(2-methylpropoxy)phenyl]methyl]thiomorpholine-4-carboxamide?
The canonical SMILES for N-[[3-(2-methylpropoxy)phenyl]methyl]thiomorpholine-4-carboxamide is CC(C)COc1cccc(CNC(=O)N2CCSCC2)c1.
What is the InChIKey of N-[[3-(2-methylpropoxy)phenyl]methyl]thiomorpholine-4-carboxamide?
The InChIKey is ZJSGQTHZJRTBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-13(2)12-20-15-5-3-4-14(10-15)11-17-16(19)18-6-8-21-9-7-18/h3-5,10,13H,6-9,11-12H2,1-2H3,(H,17,19).
What are the key properties of N-[[3-(2-methylpropoxy)phenyl]methyl]thiomorpholine-4-carboxamide?
N-[[3-(2-methylpropoxy)phenyl]methyl]thiomorpholine-4-carboxamide has a molecular weight of 308.45 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-methylpropoxy)phenyl]methyl]thiomorpholine-4-carboxamide is sourced from PubChem (CID 60580826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).