[3-chloro-2-[(2-methylphenyl)methylsulfanyl]-4-pyridinyl]methanamine

C14H15ClN2S — CID 107061189

IUPAC[3-chloro-2-[(2-methylphenyl)methylsulfanyl]-4-pyridinyl]methanamine
SMILESCc1ccccc1CSc1nccc(CN)c1Cl
InChIInChI=1S/C14H15ClN2S/c1-10-4-2-3-5-12(10)9-18-14-13(15)11(8-16)6-7-17-14/h2-7H,8-9,16H2,1H3
InChIKeyUVPSNAVOVIFVSJ-UHFFFAOYSA-N
MW278.81 g/mol
LogP3.79
Rot. Bonds4

About [3-chloro-2-[(2-methylphenyl)methylsulfanyl]-4-pyridinyl]methanamine

[3-chloro-2-[(2-methylphenyl)methylsulfanyl]-4-pyridinyl]methanamine (PubChem CID 107061189) has the molecular formula C14H15ClN2S and a molecular weight of 278.81 g/mol. Its IUPAC name is [3-chloro-2-[(2-methylphenyl)methylsulfanyl]-4-pyridinyl]methanamine.

Molecular Properties

Compound Name[3-chloro-2-[(2-methylphenyl)methylsulfanyl]-4-pyridinyl]methanamine
PubChem CID107061189
Molecular FormulaC14H15ClN2S
Molecular Weight278.81 g/mol
Exact Mass278.06
IUPAC Name[3-chloro-2-[(2-methylphenyl)methylsulfanyl]-4-pyridinyl]methanamine
SMILESCc1ccccc1CSc1nccc(CN)c1Cl
InChIInChI=1S/C14H15ClN2S/c1-10-4-2-3-5-12(10)9-18-14-13(15)11(8-16)6-7-17-14/h2-7H,8-9,16H2,1H3
InChIKeyUVPSNAVOVIFVSJ-UHFFFAOYSA-N
XLogP3.79
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.81
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-chloro-2-[(2-methylphenyl)methylsulfanyl]-4-pyridinyl]methanamine?
The IUPAC name of [3-chloro-2-[(2-methylphenyl)methylsulfanyl]-4-pyridinyl]methanamine (CID 107061189) is [3-chloro-2-[(2-methylphenyl)methylsulfanyl]-4-pyridinyl]methanamine.
What is the SMILES notation for [3-chloro-2-[(2-methylphenyl)methylsulfanyl]-4-pyridinyl]methanamine?
The canonical SMILES for [3-chloro-2-[(2-methylphenyl)methylsulfanyl]-4-pyridinyl]methanamine is Cc1ccccc1CSc1nccc(CN)c1Cl.
What is the InChIKey of [3-chloro-2-[(2-methylphenyl)methylsulfanyl]-4-pyridinyl]methanamine?
The InChIKey is UVPSNAVOVIFVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2S/c1-10-4-2-3-5-12(10)9-18-14-13(15)11(8-16)6-7-17-14/h2-7H,8-9,16H2,1H3.
What are the key properties of [3-chloro-2-[(2-methylphenyl)methylsulfanyl]-4-pyridinyl]methanamine?
[3-chloro-2-[(2-methylphenyl)methylsulfanyl]-4-pyridinyl]methanamine has a molecular weight of 278.81 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-2-[(2-methylphenyl)methylsulfanyl]-4-pyridinyl]methanamine is sourced from PubChem (CID 107061189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).