trans-(1R,2R)-N-[2-(3,4-dimethylphenyl)sulfanylethyl]-2-methylcyclopropane-1-carboxamide

C15H21NOS — CID 51968728

IUPACtrans-(1R,2R)-N-[2-(3,4-dimethylphenyl)sulfanylethyl]-2-methylcyclopropane-1-carboxamide
SMILESCc1ccc(SCCNC(=O)[C@@H]2C[C@H]2C)cc1C
InChIInChI=1S/C15H21NOS/c1-10-4-5-13(8-11(10)2)18-7-6-16-15(17)14-9-12(14)3/h4-5,8,12,14H,6-7,9H2,1-3H3,(H,16,17)/t12-,14-/m1/s1
InChIKeyFNPUYNPASAWGHY-TZMCWYRMSA-N
MW263.41 g/mol
LogP3.17
Rot. Bonds5

About trans-(1R,2R)-N-[2-(3,4-dimethylphenyl)sulfanylethyl]-2-methylcyclopropane-1-carboxamide

trans-(1R,2R)-N-[2-(3,4-dimethylphenyl)sulfanylethyl]-2-methylcyclopropane-1-carboxamide (PubChem CID 51968728) has the molecular formula C15H21NOS and a molecular weight of 263.41 g/mol. Its IUPAC name is trans-(1R,2R)-N-[2-(3,4-dimethylphenyl)sulfanylethyl]-2-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[2-(3,4-dimethylphenyl)sulfanylethyl]-2-methylcyclopropane-1-carboxamide
PubChem CID51968728
Molecular FormulaC15H21NOS
Molecular Weight263.41 g/mol
Exact Mass263.13
IUPAC Nametrans-(1R,2R)-N-[2-(3,4-dimethylphenyl)sulfanylethyl]-2-methylcyclopropane-1-carboxamide
SMILESCc1ccc(SCCNC(=O)[C@@H]2C[C@H]2C)cc1C
InChIInChI=1S/C15H21NOS/c1-10-4-5-13(8-11(10)2)18-7-6-16-15(17)14-9-12(14)3/h4-5,8,12,14H,6-7,9H2,1-3H3,(H,16,17)/t12-,14-/m1/s1
InChIKeyFNPUYNPASAWGHY-TZMCWYRMSA-N
XLogP3.17
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

cis-(1R,2S)-N-[2-[4-(3,4-dimethylphenyl)sulfanylanilino]-2-oxoethyl]-2-methylcyclopropane-1-carboxamide
CID 51873302
2-(2-phenylsulfanylethylcarbamoyl)cyclobutane-1-carboxylic acid
CID 120974542
2-hydroxy-N-[2-(4-methylphenyl)sulfanylethyl]cyclopentane-1-carboxamide
CID 110015113
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[2-(3,4-dimethylphenyl)sulfanylethyl]urea
CID 47024854
(3R)-N-[2-(3,4-dimethylphenyl)sulfanylethyl]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide
CID 51968722
N-[2-(4-methylphenyl)sulfanylethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 51261915
(3S,4S)-1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120952395
trans-(1S,2S)-N-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylcyclopropane-1-carboxamide
CID 33033808
N-(2-amino-2-methylpropyl)-3-(3,4-dimethylphenyl)sulfanylpropanamide
CID 119629181
N-[2-(4-chlorophenyl)sulfanylethyl]-3-[(2-methylcyclopropanecarbonyl)amino]benzamide
CID 55650261
N-(dicyclopropylmethyl)-2-(3,4-dimethylphenyl)sulfanylethanamine
CID 61068047
2-methyl-N-[2-(4-methylphenoxy)ethyl]cyclopropane-1-carboxamide
CID 78780831

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[2-(3,4-dimethylphenyl)sulfanylethyl]-2-methylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[2-(3,4-dimethylphenyl)sulfanylethyl]-2-methylcyclopropane-1-carboxamide (CID 51968728) is trans-(1R,2R)-N-[2-(3,4-dimethylphenyl)sulfanylethyl]-2-methylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[2-(3,4-dimethylphenyl)sulfanylethyl]-2-methylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[2-(3,4-dimethylphenyl)sulfanylethyl]-2-methylcyclopropane-1-carboxamide is Cc1ccc(SCCNC(=O)[C@@H]2C[C@H]2C)cc1C.
What is the InChIKey of trans-(1R,2R)-N-[2-(3,4-dimethylphenyl)sulfanylethyl]-2-methylcyclopropane-1-carboxamide?
The InChIKey is FNPUYNPASAWGHY-TZMCWYRMSA-N. The full InChI is InChI=1S/C15H21NOS/c1-10-4-5-13(8-11(10)2)18-7-6-16-15(17)14-9-12(14)3/h4-5,8,12,14H,6-7,9H2,1-3H3,(H,16,17)/t12-,14-/m1/s1.
What are the key properties of trans-(1R,2R)-N-[2-(3,4-dimethylphenyl)sulfanylethyl]-2-methylcyclopropane-1-carboxamide?
trans-(1R,2R)-N-[2-(3,4-dimethylphenyl)sulfanylethyl]-2-methylcyclopropane-1-carboxamide has a molecular weight of 263.41 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[2-(3,4-dimethylphenyl)sulfanylethyl]-2-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 51968728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).