N-(5-cyano-2-propylsulfanyl-4-pyrrolidin-1-ylphenyl)-N-methylformamide

C16H21N3OS — CID 168952186

IUPACN-(5-cyano-2-propylsulfanyl-4-pyrrolidin-1-ylphenyl)-N-methylformamide
SMILESCCCSc1cc(N2CCCC2)c(C#N)cc1N(C)C=O
InChIInChI=1S/C16H21N3OS/c1-3-8-21-16-10-14(19-6-4-5-7-19)13(11-17)9-15(16)18(2)12-20/h9-10,12H,3-8H2,1-2H3
InChIKeyJKOMZLZHYJUQMH-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.25
Rot. Bonds6

About N-(5-cyano-2-propylsulfanyl-4-pyrrolidin-1-ylphenyl)-N-methylformamide

N-(5-cyano-2-propylsulfanyl-4-pyrrolidin-1-ylphenyl)-N-methylformamide (PubChem CID 168952186) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is N-(5-cyano-2-propylsulfanyl-4-pyrrolidin-1-ylphenyl)-N-methylformamide.

Molecular Properties

Compound NameN-(5-cyano-2-propylsulfanyl-4-pyrrolidin-1-ylphenyl)-N-methylformamide
PubChem CID168952186
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC NameN-(5-cyano-2-propylsulfanyl-4-pyrrolidin-1-ylphenyl)-N-methylformamide
SMILESCCCSc1cc(N2CCCC2)c(C#N)cc1N(C)C=O
InChIInChI=1S/C16H21N3OS/c1-3-8-21-16-10-14(19-6-4-5-7-19)13(11-17)9-15(16)18(2)12-20/h9-10,12H,3-8H2,1-2H3
InChIKeyJKOMZLZHYJUQMH-UHFFFAOYSA-N
XLogP3.25
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(5-cyano-2-propylsulfanyl-4-pyrrolidin-1-ylphenyl)-N-methylformamide?
The IUPAC name of N-(5-cyano-2-propylsulfanyl-4-pyrrolidin-1-ylphenyl)-N-methylformamide (CID 168952186) is N-(5-cyano-2-propylsulfanyl-4-pyrrolidin-1-ylphenyl)-N-methylformamide.
What is the SMILES notation for N-(5-cyano-2-propylsulfanyl-4-pyrrolidin-1-ylphenyl)-N-methylformamide?
The canonical SMILES for N-(5-cyano-2-propylsulfanyl-4-pyrrolidin-1-ylphenyl)-N-methylformamide is CCCSc1cc(N2CCCC2)c(C#N)cc1N(C)C=O.
What is the InChIKey of N-(5-cyano-2-propylsulfanyl-4-pyrrolidin-1-ylphenyl)-N-methylformamide?
The InChIKey is JKOMZLZHYJUQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-3-8-21-16-10-14(19-6-4-5-7-19)13(11-17)9-15(16)18(2)12-20/h9-10,12H,3-8H2,1-2H3.
What are the key properties of N-(5-cyano-2-propylsulfanyl-4-pyrrolidin-1-ylphenyl)-N-methylformamide?
N-(5-cyano-2-propylsulfanyl-4-pyrrolidin-1-ylphenyl)-N-methylformamide has a molecular weight of 303.43 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-cyano-2-propylsulfanyl-4-pyrrolidin-1-ylphenyl)-N-methylformamide is sourced from PubChem (CID 168952186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).