N-(cycloheptylideneamino)-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide

C18H26N2OS — CID 694141

IUPACN-(cycloheptylideneamino)-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide
SMILESCc1cc(C)cc(CSCC(=O)NN=C2CCCCCC2)c1
InChIInChI=1S/C18H26N2OS/c1-14-9-15(2)11-16(10-14)12-22-13-18(21)20-19-17-7-5-3-4-6-8-17/h9-11H,3-8,12-13H2,1-2H3,(H,20,21)
InChIKeyVLPRYZHCIBMFOE-UHFFFAOYSA-N
MW318.49 g/mol
LogP4.36
Rot. Bonds5

About N-(cycloheptylideneamino)-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide

N-(cycloheptylideneamino)-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide (PubChem CID 694141) has the molecular formula C18H26N2OS and a molecular weight of 318.49 g/mol. Its IUPAC name is N-(cycloheptylideneamino)-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-(cycloheptylideneamino)-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide
PubChem CID694141
Molecular FormulaC18H26N2OS
Molecular Weight318.49 g/mol
Exact Mass318.18
IUPAC NameN-(cycloheptylideneamino)-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide
SMILESCc1cc(C)cc(CSCC(=O)NN=C2CCCCCC2)c1
InChIInChI=1S/C18H26N2OS/c1-14-9-15(2)11-16(10-14)12-22-13-18(21)20-19-17-7-5-3-4-6-8-17/h9-11H,3-8,12-13H2,1-2H3,(H,20,21)
InChIKeyVLPRYZHCIBMFOE-UHFFFAOYSA-N
XLogP4.36
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.49
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(cycloheptylideneamino)-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide?
The IUPAC name of N-(cycloheptylideneamino)-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide (CID 694141) is N-(cycloheptylideneamino)-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-(cycloheptylideneamino)-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-(cycloheptylideneamino)-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide is Cc1cc(C)cc(CSCC(=O)NN=C2CCCCCC2)c1.
What is the InChIKey of N-(cycloheptylideneamino)-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide?
The InChIKey is VLPRYZHCIBMFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2OS/c1-14-9-15(2)11-16(10-14)12-22-13-18(21)20-19-17-7-5-3-4-6-8-17/h9-11H,3-8,12-13H2,1-2H3,(H,20,21).
What are the key properties of N-(cycloheptylideneamino)-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide?
N-(cycloheptylideneamino)-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide has a molecular weight of 318.49 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cycloheptylideneamino)-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 694141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).