N-[(3-cyclopropylphenyl)methyl]-4-methylsulfanylaniline

C17H19NS — CID 79979176

IUPACN-[(3-cyclopropylphenyl)methyl]-4-methylsulfanylaniline
SMILESCSc1ccc(NCc2cccc(C3CC3)c2)cc1
InChIInChI=1S/C17H19NS/c1-19-17-9-7-16(8-10-17)18-12-13-3-2-4-15(11-13)14-5-6-14/h2-4,7-11,14,18H,5-6,12H2,1H3
InChIKeyOVPHICGVANTFJV-UHFFFAOYSA-N
MW269.41 g/mol
LogP4.90
Rot. Bonds5

About N-[(3-cyclopropylphenyl)methyl]-4-methylsulfanylaniline

N-[(3-cyclopropylphenyl)methyl]-4-methylsulfanylaniline (PubChem CID 79979176) has the molecular formula C17H19NS and a molecular weight of 269.41 g/mol. Its IUPAC name is N-[(3-cyclopropylphenyl)methyl]-4-methylsulfanylaniline.

Molecular Properties

Compound NameN-[(3-cyclopropylphenyl)methyl]-4-methylsulfanylaniline
PubChem CID79979176
Molecular FormulaC17H19NS
Molecular Weight269.41 g/mol
Exact Mass269.12
IUPAC NameN-[(3-cyclopropylphenyl)methyl]-4-methylsulfanylaniline
SMILESCSc1ccc(NCc2cccc(C3CC3)c2)cc1
InChIInChI=1S/C17H19NS/c1-19-17-9-7-16(8-10-17)18-12-13-3-2-4-15(11-13)14-5-6-14/h2-4,7-11,14,18H,5-6,12H2,1H3
InChIKeyOVPHICGVANTFJV-UHFFFAOYSA-N
XLogP4.90
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(3-cyclopropylphenyl)methyl]-4-methylsulfanylaniline?
The IUPAC name of N-[(3-cyclopropylphenyl)methyl]-4-methylsulfanylaniline (CID 79979176) is N-[(3-cyclopropylphenyl)methyl]-4-methylsulfanylaniline.
What is the SMILES notation for N-[(3-cyclopropylphenyl)methyl]-4-methylsulfanylaniline?
The canonical SMILES for N-[(3-cyclopropylphenyl)methyl]-4-methylsulfanylaniline is CSc1ccc(NCc2cccc(C3CC3)c2)cc1.
What is the InChIKey of N-[(3-cyclopropylphenyl)methyl]-4-methylsulfanylaniline?
The InChIKey is OVPHICGVANTFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NS/c1-19-17-9-7-16(8-10-17)18-12-13-3-2-4-15(11-13)14-5-6-14/h2-4,7-11,14,18H,5-6,12H2,1H3.
What are the key properties of N-[(3-cyclopropylphenyl)methyl]-4-methylsulfanylaniline?
N-[(3-cyclopropylphenyl)methyl]-4-methylsulfanylaniline has a molecular weight of 269.41 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyclopropylphenyl)methyl]-4-methylsulfanylaniline is sourced from PubChem (CID 79979176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).