N-cyclopropylsulfanyl-4-methoxy-3-[(E)-2-(4-methylphenyl)ethenyl]aniline

C19H21NOS — CID 147390232

IUPACN-cyclopropylsulfanyl-4-methoxy-3-[(E)-2-(4-methylphenyl)ethenyl]aniline
SMILESCOc1ccc(NSC2CC2)cc1/C=C/c1ccc(C)cc1
InChIInChI=1S/C19H21NOS/c1-14-3-5-15(6-4-14)7-8-16-13-17(9-12-19(16)21-2)20-22-18-10-11-18/h3-9,12-13,18,20H,10-11H2,1-2H3/b8-7+
InChIKeyDMSHMUOJUTXJLA-BQYQJAHWSA-N
MW311.45 g/mol
LogP5.40
Rot. Bonds6

About N-cyclopropylsulfanyl-4-methoxy-3-[(E)-2-(4-methylphenyl)ethenyl]aniline

N-cyclopropylsulfanyl-4-methoxy-3-[(E)-2-(4-methylphenyl)ethenyl]aniline (PubChem CID 147390232) has the molecular formula C19H21NOS and a molecular weight of 311.45 g/mol. Its IUPAC name is N-cyclopropylsulfanyl-4-methoxy-3-[(E)-2-(4-methylphenyl)ethenyl]aniline.

Molecular Properties

Compound NameN-cyclopropylsulfanyl-4-methoxy-3-[(E)-2-(4-methylphenyl)ethenyl]aniline
PubChem CID147390232
Molecular FormulaC19H21NOS
Molecular Weight311.45 g/mol
Exact Mass311.13
IUPAC NameN-cyclopropylsulfanyl-4-methoxy-3-[(E)-2-(4-methylphenyl)ethenyl]aniline
SMILESCOc1ccc(NSC2CC2)cc1/C=C/c1ccc(C)cc1
InChIInChI=1S/C19H21NOS/c1-14-3-5-15(6-4-14)7-8-16-13-17(9-12-19(16)21-2)20-22-18-10-11-18/h3-9,12-13,18,20H,10-11H2,1-2H3/b8-7+
InChIKeyDMSHMUOJUTXJLA-BQYQJAHWSA-N
XLogP5.40
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.45
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropylsulfanyl-4-methoxy-3-[(E)-2-(4-methylphenyl)ethenyl]aniline?
The IUPAC name of N-cyclopropylsulfanyl-4-methoxy-3-[(E)-2-(4-methylphenyl)ethenyl]aniline (CID 147390232) is N-cyclopropylsulfanyl-4-methoxy-3-[(E)-2-(4-methylphenyl)ethenyl]aniline.
What is the SMILES notation for N-cyclopropylsulfanyl-4-methoxy-3-[(E)-2-(4-methylphenyl)ethenyl]aniline?
The canonical SMILES for N-cyclopropylsulfanyl-4-methoxy-3-[(E)-2-(4-methylphenyl)ethenyl]aniline is COc1ccc(NSC2CC2)cc1/C=C/c1ccc(C)cc1.
What is the InChIKey of N-cyclopropylsulfanyl-4-methoxy-3-[(E)-2-(4-methylphenyl)ethenyl]aniline?
The InChIKey is DMSHMUOJUTXJLA-BQYQJAHWSA-N. The full InChI is InChI=1S/C19H21NOS/c1-14-3-5-15(6-4-14)7-8-16-13-17(9-12-19(16)21-2)20-22-18-10-11-18/h3-9,12-13,18,20H,10-11H2,1-2H3/b8-7+.
What are the key properties of N-cyclopropylsulfanyl-4-methoxy-3-[(E)-2-(4-methylphenyl)ethenyl]aniline?
N-cyclopropylsulfanyl-4-methoxy-3-[(E)-2-(4-methylphenyl)ethenyl]aniline has a molecular weight of 311.45 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropylsulfanyl-4-methoxy-3-[(E)-2-(4-methylphenyl)ethenyl]aniline is sourced from PubChem (CID 147390232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).