N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]cyclopropanecarboxamide

C14H19NOS — CID 78804949

IUPACN-[2-[(4-methylphenyl)methylsulfanyl]ethyl]cyclopropanecarboxamide
SMILESCc1ccc(CSCCNC(=O)C2CC2)cc1
InChIInChI=1S/C14H19NOS/c1-11-2-4-12(5-3-11)10-17-9-8-15-14(16)13-6-7-13/h2-5,13H,6-10H2,1H3,(H,15,16)
InChIKeyBTSYAAYOXKNBOX-UHFFFAOYSA-N
MW249.38 g/mol
LogP2.75
Rot. Bonds6

About N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]cyclopropanecarboxamide

N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]cyclopropanecarboxamide (PubChem CID 78804949) has the molecular formula C14H19NOS and a molecular weight of 249.38 g/mol. Its IUPAC name is N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-[(4-methylphenyl)methylsulfanyl]ethyl]cyclopropanecarboxamide
PubChem CID78804949
Molecular FormulaC14H19NOS
Molecular Weight249.38 g/mol
Exact Mass249.12
IUPAC NameN-[2-[(4-methylphenyl)methylsulfanyl]ethyl]cyclopropanecarboxamide
SMILESCc1ccc(CSCCNC(=O)C2CC2)cc1
InChIInChI=1S/C14H19NOS/c1-11-2-4-12(5-3-11)10-17-9-8-15-14(16)13-6-7-13/h2-5,13H,6-10H2,1H3,(H,15,16)
InChIKeyBTSYAAYOXKNBOX-UHFFFAOYSA-N
XLogP2.75
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 52.75
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

1-[(2,6-dichlorophenyl)methyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide
CID 43920798
N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide
CID 55633459
1-[(3-methylphenyl)methyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide
CID 45009188
N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]pyrrolidine-2-carboxamide
CID 119271907
N-[2-[[N-ethyl-N'-[2-[(4-methylphenyl)methylsulfanyl]ethyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927627
1-cyclopentyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 55381016
1-[(4-chlorophenyl)methyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide
CID 43920787
1-[(4-chloro-2-fluorophenyl)methyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide
CID 100684322
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide
CID 27708214
N-[2-(furan-2-ylmethylsulfanyl)ethyl]-1-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 45006705
(2R,3S)-2-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]morpholine-3-carboxamide;hydrochloride
CID 120919526
1-(furan-2-carbonyl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-2-carboxamide
CID 55974900

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]cyclopropanecarboxamide?
The IUPAC name of N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]cyclopropanecarboxamide (CID 78804949) is N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]cyclopropanecarboxamide?
The canonical SMILES for N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]cyclopropanecarboxamide is Cc1ccc(CSCCNC(=O)C2CC2)cc1.
What is the InChIKey of N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]cyclopropanecarboxamide?
The InChIKey is BTSYAAYOXKNBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NOS/c1-11-2-4-12(5-3-11)10-17-9-8-15-14(16)13-6-7-13/h2-5,13H,6-10H2,1H3,(H,15,16).
What are the key properties of N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]cyclopropanecarboxamide?
N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]cyclopropanecarboxamide has a molecular weight of 249.38 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]cyclopropanecarboxamide is sourced from PubChem (CID 78804949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).