2-(3-chlorophenyl)-2-imino-N-[(5-methyl-3-pyridinyl)sulfanyl]ethanamine

C14H14ClN3S — CID 144880839

IUPAC2-(3-chlorophenyl)-2-imino-N-[(5-methyl-3-pyridinyl)sulfanyl]ethanamine
SMILES[H]/N=C(\CNSc1cncc(C)c1)c1cccc(Cl)c1
InChIInChI=1S/C14H14ClN3S/c1-10-5-13(8-17-7-10)19-18-9-14(16)11-3-2-4-12(15)6-11/h2-8,16,18H,9H2,1H3/b16-14+
InChIKeyOPUSBIAAKYVNTR-JQIJEIRASA-N
MW291.81 g/mol
LogP3.71
Rot. Bonds5

About 2-(3-chlorophenyl)-2-imino-N-[(5-methyl-3-pyridinyl)sulfanyl]ethanamine

2-(3-chlorophenyl)-2-imino-N-[(5-methyl-3-pyridinyl)sulfanyl]ethanamine (PubChem CID 144880839) has the molecular formula C14H14ClN3S and a molecular weight of 291.81 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-2-imino-N-[(5-methyl-3-pyridinyl)sulfanyl]ethanamine.

Molecular Properties

Compound Name2-(3-chlorophenyl)-2-imino-N-[(5-methyl-3-pyridinyl)sulfanyl]ethanamine
PubChem CID144880839
Molecular FormulaC14H14ClN3S
Molecular Weight291.81 g/mol
Exact Mass291.06
IUPAC Name2-(3-chlorophenyl)-2-imino-N-[(5-methyl-3-pyridinyl)sulfanyl]ethanamine
SMILES[H]/N=C(\CNSc1cncc(C)c1)c1cccc(Cl)c1
InChIInChI=1S/C14H14ClN3S/c1-10-5-13(8-17-7-10)19-18-9-14(16)11-3-2-4-12(15)6-11/h2-8,16,18H,9H2,1H3/b16-14+
InChIKeyOPUSBIAAKYVNTR-JQIJEIRASA-N
XLogP3.71
TPSA48.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.81
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 2-(3-chlorophenyl)-2-imino-N-[(5-methyl-3-pyridinyl)sulfanyl]ethanamine?
The IUPAC name of 2-(3-chlorophenyl)-2-imino-N-[(5-methyl-3-pyridinyl)sulfanyl]ethanamine (CID 144880839) is 2-(3-chlorophenyl)-2-imino-N-[(5-methyl-3-pyridinyl)sulfanyl]ethanamine.
What is the SMILES notation for 2-(3-chlorophenyl)-2-imino-N-[(5-methyl-3-pyridinyl)sulfanyl]ethanamine?
The canonical SMILES for 2-(3-chlorophenyl)-2-imino-N-[(5-methyl-3-pyridinyl)sulfanyl]ethanamine is [H]/N=C(\CNSc1cncc(C)c1)c1cccc(Cl)c1.
What is the InChIKey of 2-(3-chlorophenyl)-2-imino-N-[(5-methyl-3-pyridinyl)sulfanyl]ethanamine?
The InChIKey is OPUSBIAAKYVNTR-JQIJEIRASA-N. The full InChI is InChI=1S/C14H14ClN3S/c1-10-5-13(8-17-7-10)19-18-9-14(16)11-3-2-4-12(15)6-11/h2-8,16,18H,9H2,1H3/b16-14+.
What are the key properties of 2-(3-chlorophenyl)-2-imino-N-[(5-methyl-3-pyridinyl)sulfanyl]ethanamine?
2-(3-chlorophenyl)-2-imino-N-[(5-methyl-3-pyridinyl)sulfanyl]ethanamine has a molecular weight of 291.81 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-2-imino-N-[(5-methyl-3-pyridinyl)sulfanyl]ethanamine is sourced from PubChem (CID 144880839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).