2-prop-2-enylsulfanyl-N-(1H-pyrrol-3-ylmethyl)aniline

C14H16N2S — CID 66409401

IUPAC2-prop-2-enylsulfanyl-N-(1H-pyrrol-3-ylmethyl)aniline
SMILESC=CCSc1ccccc1NCc1cc[nH]c1
InChIInChI=1S/C14H16N2S/c1-2-9-17-14-6-4-3-5-13(14)16-11-12-7-8-15-10-12/h2-8,10,15-16H,1,9,11H2
InChIKeyNUUIVPXICICHCR-UHFFFAOYSA-N
MW244.36 g/mol
LogP3.90
Rot. Bonds6

About 2-prop-2-enylsulfanyl-N-(1H-pyrrol-3-ylmethyl)aniline

2-prop-2-enylsulfanyl-N-(1H-pyrrol-3-ylmethyl)aniline (PubChem CID 66409401) has the molecular formula C14H16N2S and a molecular weight of 244.36 g/mol. Its IUPAC name is 2-prop-2-enylsulfanyl-N-(1H-pyrrol-3-ylmethyl)aniline.

Molecular Properties

Compound Name2-prop-2-enylsulfanyl-N-(1H-pyrrol-3-ylmethyl)aniline
PubChem CID66409401
Molecular FormulaC14H16N2S
Molecular Weight244.36 g/mol
Exact Mass244.10
IUPAC Name2-prop-2-enylsulfanyl-N-(1H-pyrrol-3-ylmethyl)aniline
SMILESC=CCSc1ccccc1NCc1cc[nH]c1
InChIInChI=1S/C14H16N2S/c1-2-9-17-14-6-4-3-5-13(14)16-11-12-7-8-15-10-12/h2-8,10,15-16H,1,9,11H2
InChIKeyNUUIVPXICICHCR-UHFFFAOYSA-N
XLogP3.90
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enylsulfanyl-N-(1H-pyrrol-3-ylmethyl)aniline?
The IUPAC name of 2-prop-2-enylsulfanyl-N-(1H-pyrrol-3-ylmethyl)aniline (CID 66409401) is 2-prop-2-enylsulfanyl-N-(1H-pyrrol-3-ylmethyl)aniline.
What is the SMILES notation for 2-prop-2-enylsulfanyl-N-(1H-pyrrol-3-ylmethyl)aniline?
The canonical SMILES for 2-prop-2-enylsulfanyl-N-(1H-pyrrol-3-ylmethyl)aniline is C=CCSc1ccccc1NCc1cc[nH]c1.
What is the InChIKey of 2-prop-2-enylsulfanyl-N-(1H-pyrrol-3-ylmethyl)aniline?
The InChIKey is NUUIVPXICICHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2S/c1-2-9-17-14-6-4-3-5-13(14)16-11-12-7-8-15-10-12/h2-8,10,15-16H,1,9,11H2.
What are the key properties of 2-prop-2-enylsulfanyl-N-(1H-pyrrol-3-ylmethyl)aniline?
2-prop-2-enylsulfanyl-N-(1H-pyrrol-3-ylmethyl)aniline has a molecular weight of 244.36 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enylsulfanyl-N-(1H-pyrrol-3-ylmethyl)aniline is sourced from PubChem (CID 66409401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).