N-[cyclopropyl-(4-methylphenyl)methyl]-4-methylsulfanylaniline

C18H21NS — CID 43759158

IUPACN-[cyclopropyl-(4-methylphenyl)methyl]-4-methylsulfanylaniline
SMILESCSc1ccc(NC(c2ccc(C)cc2)C2CC2)cc1
InChIInChI=1S/C18H21NS/c1-13-3-5-14(6-4-13)18(15-7-8-15)19-16-9-11-17(20-2)12-10-16/h3-6,9-12,15,18-19H,7-8H2,1-2H3
InChIKeyMHKIQGMBBIVZRD-UHFFFAOYSA-N
MW283.44 g/mol
LogP5.28
Rot. Bonds5

About N-[cyclopropyl-(4-methylphenyl)methyl]-4-methylsulfanylaniline

N-[cyclopropyl-(4-methylphenyl)methyl]-4-methylsulfanylaniline (PubChem CID 43759158) has the molecular formula C18H21NS and a molecular weight of 283.44 g/mol. Its IUPAC name is N-[cyclopropyl-(4-methylphenyl)methyl]-4-methylsulfanylaniline.

Molecular Properties

Compound NameN-[cyclopropyl-(4-methylphenyl)methyl]-4-methylsulfanylaniline
PubChem CID43759158
Molecular FormulaC18H21NS
Molecular Weight283.44 g/mol
Exact Mass283.14
IUPAC NameN-[cyclopropyl-(4-methylphenyl)methyl]-4-methylsulfanylaniline
SMILESCSc1ccc(NC(c2ccc(C)cc2)C2CC2)cc1
InChIInChI=1S/C18H21NS/c1-13-3-5-14(6-4-13)18(15-7-8-15)19-16-9-11-17(20-2)12-10-16/h3-6,9-12,15,18-19H,7-8H2,1-2H3
InChIKeyMHKIQGMBBIVZRD-UHFFFAOYSA-N
XLogP5.28
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500283.44
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[cyclopropyl-(4-methylphenyl)methyl]-3-methylsulfanylaniline
CID 43757286
N-[cyclopropyl-(4-methylphenyl)methyl]-4-methoxyaniline
CID 43765997
N-[1-(4-methylphenyl)ethyl]-4-methylsulfanylaniline
CID 43192256
N-[cyclopropyl-(4-fluorophenyl)methyl]-4-fluoroaniline
CID 43763011
N-[cyclopropyl-(4-fluorophenyl)methyl]-4-propan-2-ylaniline
CID 43760606
5-N-[cyclopropyl-(4-methylphenyl)methyl]-2-N,2-N-dimethylpyridine-2,5-diamine
CID 43782583
N-[cyclopropyl-(4-methylphenyl)methyl]-2-fluoro-5-methylaniline
CID 43772771
5-[[cyclopropyl-(4-methylphenyl)methyl]amino]-2-methoxyphenol
CID 43790697
N-[cyclopropyl-(4-methylphenyl)methyl]-4-fluoro-2-methylaniline
CID 43764890
N-[di(propan-2-yloxy)phosphoryl-(4-methylsulfanylphenyl)methyl]-4-methylaniline
CID 21210765
N-[(4-chlorophenyl)-cyclopropylmethyl]-3,5-dimethylaniline
CID 43764005
methyl 2-(4-methylanilino)-2-(4-methylsulfanylphenyl)acetate
CID 60991491

Frequently Asked Questions

What is the IUPAC name of N-[cyclopropyl-(4-methylphenyl)methyl]-4-methylsulfanylaniline?
The IUPAC name of N-[cyclopropyl-(4-methylphenyl)methyl]-4-methylsulfanylaniline (CID 43759158) is N-[cyclopropyl-(4-methylphenyl)methyl]-4-methylsulfanylaniline.
What is the SMILES notation for N-[cyclopropyl-(4-methylphenyl)methyl]-4-methylsulfanylaniline?
The canonical SMILES for N-[cyclopropyl-(4-methylphenyl)methyl]-4-methylsulfanylaniline is CSc1ccc(NC(c2ccc(C)cc2)C2CC2)cc1.
What is the InChIKey of N-[cyclopropyl-(4-methylphenyl)methyl]-4-methylsulfanylaniline?
The InChIKey is MHKIQGMBBIVZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NS/c1-13-3-5-14(6-4-13)18(15-7-8-15)19-16-9-11-17(20-2)12-10-16/h3-6,9-12,15,18-19H,7-8H2,1-2H3.
What are the key properties of N-[cyclopropyl-(4-methylphenyl)methyl]-4-methylsulfanylaniline?
N-[cyclopropyl-(4-methylphenyl)methyl]-4-methylsulfanylaniline has a molecular weight of 283.44 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclopropyl-(4-methylphenyl)methyl]-4-methylsulfanylaniline is sourced from PubChem (CID 43759158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).