N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-methylcyclopropane-1-carboxamide

C15H18N2OS — CID 47113018

IUPACN-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-methylcyclopropane-1-carboxamide
SMILESCC1CC1C(=O)NCCSCc1ccccc1C#N
InChIInChI=1S/C15H18N2OS/c1-11-8-14(11)15(18)17-6-7-19-10-13-5-3-2-4-12(13)9-16/h2-5,11,14H,6-8,10H2,1H3,(H,17,18)
InChIKeyPODLAGRFBXCETD-UHFFFAOYSA-N
MW274.39 g/mol
LogP2.56
Rot. Bonds6

About N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-methylcyclopropane-1-carboxamide

N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-methylcyclopropane-1-carboxamide (PubChem CID 47113018) has the molecular formula C15H18N2OS and a molecular weight of 274.39 g/mol. Its IUPAC name is N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-methylcyclopropane-1-carboxamide
PubChem CID47113018
Molecular FormulaC15H18N2OS
Molecular Weight274.39 g/mol
Exact Mass274.11
IUPAC NameN-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-methylcyclopropane-1-carboxamide
SMILESCC1CC1C(=O)NCCSCc1ccccc1C#N
InChIInChI=1S/C15H18N2OS/c1-11-8-14(11)15(18)17-6-7-19-10-13-5-3-2-4-12(13)9-16/h2-5,11,14H,6-8,10H2,1H3,(H,17,18)
InChIKeyPODLAGRFBXCETD-UHFFFAOYSA-N
XLogP2.56
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[2-[(2-cyanophenyl)methylsulfanyl]ethylcarbamoyl]piperidine-1-carboxylate
CID 141027104
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-methoxybenzamide
CID 8757035
trans-(1R,2R)-2-(1,3-benzothiazol-2-yl)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]cyclohexane-1-carboxamide
CID 25487908
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-phenylsulfanylacetamide
CID 8757140
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(2-hydroxyphenyl)propanamide
CID 46653285
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2,3-dimethylbenzamide
CID 46653390
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]thiophene-3-carboxamide
CID 8757192
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(2,4,6-trimethylphenoxy)acetamide
CID 8757113
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 46653351
2-[2-(1-sulfanylethylamino)ethylsulfanylmethyl]benzonitrile
CID 123970035
(2S)-2-but-3-enoxy-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]propanamide
CID 94782834
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(3,5-dimethylphenoxy)acetamide
CID 8757095

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-methylcyclopropane-1-carboxamide?
The IUPAC name of N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-methylcyclopropane-1-carboxamide (CID 47113018) is N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-methylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-methylcyclopropane-1-carboxamide?
The canonical SMILES for N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-methylcyclopropane-1-carboxamide is CC1CC1C(=O)NCCSCc1ccccc1C#N.
What is the InChIKey of N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-methylcyclopropane-1-carboxamide?
The InChIKey is PODLAGRFBXCETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2OS/c1-11-8-14(11)15(18)17-6-7-19-10-13-5-3-2-4-12(13)9-16/h2-5,11,14H,6-8,10H2,1H3,(H,17,18).
What are the key properties of N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-methylcyclopropane-1-carboxamide?
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-methylcyclopropane-1-carboxamide has a molecular weight of 274.39 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 47113018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).