4-[(2-amino-4-methylphenyl)sulfanylmethyl]-2-methoxybenzonitrile

C16H16N2OS — CID 106791472

IUPAC4-[(2-amino-4-methylphenyl)sulfanylmethyl]-2-methoxybenzonitrile
SMILESCOc1cc(CSc2ccc(C)cc2N)ccc1C#N
InChIInChI=1S/C16H16N2OS/c1-11-3-6-16(14(18)7-11)20-10-12-4-5-13(9-17)15(8-12)19-2/h3-8H,10,18H2,1-2H3
InChIKeyMRXLKKFGWKLSHF-UHFFFAOYSA-N
MW284.38 g/mol
LogP3.75
Rot. Bonds4

About 4-[(2-amino-4-methylphenyl)sulfanylmethyl]-2-methoxybenzonitrile

4-[(2-amino-4-methylphenyl)sulfanylmethyl]-2-methoxybenzonitrile (PubChem CID 106791472) has the molecular formula C16H16N2OS and a molecular weight of 284.38 g/mol. Its IUPAC name is 4-[(2-amino-4-methylphenyl)sulfanylmethyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-[(2-amino-4-methylphenyl)sulfanylmethyl]-2-methoxybenzonitrile
PubChem CID106791472
Molecular FormulaC16H16N2OS
Molecular Weight284.38 g/mol
Exact Mass284.10
IUPAC Name4-[(2-amino-4-methylphenyl)sulfanylmethyl]-2-methoxybenzonitrile
SMILESCOc1cc(CSc2ccc(C)cc2N)ccc1C#N
InChIInChI=1S/C16H16N2OS/c1-11-3-6-16(14(18)7-11)20-10-12-4-5-13(9-17)15(8-12)19-2/h3-8H,10,18H2,1-2H3
InChIKeyMRXLKKFGWKLSHF-UHFFFAOYSA-N
XLogP3.75
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-amino-4-chlorophenyl)sulfanylmethyl]-2-methoxybenzonitrile
CID 106791459
2-methoxy-4-(propan-2-ylsulfanylmethyl)benzonitrile
CID 106791640
2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-5-methylaniline
CID 43302415
5-[(2-amino-5-fluorophenyl)sulfanylmethyl]-2-methoxybenzonitrile
CID 79147816
2-methoxy-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzonitrile
CID 106791594
2-[(4-fluorophenyl)methylsulfanyl]-5-methylaniline
CID 43302719
4-[(5,6-dimethoxypyrazin-2-yl)sulfanylmethyl]-2-methoxybenzonitrile
CID 166951566
4-(iodomethyl)-2-methoxybenzonitrile
CID 106794525
4-[(2-fluoro-5-methylphenoxy)methyl]-2-methoxybenzonitrile
CID 106788631
4-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]-2-methoxybenzonitrile
CID 106791702
5-[(2-amino-4-methylphenyl)sulfanylmethyl]pyridin-2-amine
CID 112655209
5-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methoxybenzonitrile
CID 65339756

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-4-methylphenyl)sulfanylmethyl]-2-methoxybenzonitrile?
The IUPAC name of 4-[(2-amino-4-methylphenyl)sulfanylmethyl]-2-methoxybenzonitrile (CID 106791472) is 4-[(2-amino-4-methylphenyl)sulfanylmethyl]-2-methoxybenzonitrile.
What is the SMILES notation for 4-[(2-amino-4-methylphenyl)sulfanylmethyl]-2-methoxybenzonitrile?
The canonical SMILES for 4-[(2-amino-4-methylphenyl)sulfanylmethyl]-2-methoxybenzonitrile is COc1cc(CSc2ccc(C)cc2N)ccc1C#N.
What is the InChIKey of 4-[(2-amino-4-methylphenyl)sulfanylmethyl]-2-methoxybenzonitrile?
The InChIKey is MRXLKKFGWKLSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2OS/c1-11-3-6-16(14(18)7-11)20-10-12-4-5-13(9-17)15(8-12)19-2/h3-8H,10,18H2,1-2H3.
What are the key properties of 4-[(2-amino-4-methylphenyl)sulfanylmethyl]-2-methoxybenzonitrile?
4-[(2-amino-4-methylphenyl)sulfanylmethyl]-2-methoxybenzonitrile has a molecular weight of 284.38 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-4-methylphenyl)sulfanylmethyl]-2-methoxybenzonitrile is sourced from PubChem (CID 106791472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).