3-chloro-2-[(3-methylphenyl)methylsulfanyl]pyridine-4-carboximidamide

C14H14ClN3S — CID 107060952

IUPAC3-chloro-2-[(3-methylphenyl)methylsulfanyl]pyridine-4-carboximidamide
SMILES[H]/N=C(\N)c1ccnc(SCc2cccc(C)c2)c1Cl
InChIInChI=1S/C14H14ClN3S/c1-9-3-2-4-10(7-9)8-19-14-12(15)11(13(16)17)5-6-18-14/h2-7H,8H2,1H3,(H3,16,17)
InChIKeyHSFPNRXRAFWAEX-UHFFFAOYSA-N
MW291.81 g/mol
LogP3.62
Rot. Bonds4

About 3-chloro-2-[(3-methylphenyl)methylsulfanyl]pyridine-4-carboximidamide

3-chloro-2-[(3-methylphenyl)methylsulfanyl]pyridine-4-carboximidamide (PubChem CID 107060952) has the molecular formula C14H14ClN3S and a molecular weight of 291.81 g/mol. Its IUPAC name is 3-chloro-2-[(3-methylphenyl)methylsulfanyl]pyridine-4-carboximidamide.

Molecular Properties

Compound Name3-chloro-2-[(3-methylphenyl)methylsulfanyl]pyridine-4-carboximidamide
PubChem CID107060952
Molecular FormulaC14H14ClN3S
Molecular Weight291.81 g/mol
Exact Mass291.06
IUPAC Name3-chloro-2-[(3-methylphenyl)methylsulfanyl]pyridine-4-carboximidamide
SMILES[H]/N=C(\N)c1ccnc(SCc2cccc(C)c2)c1Cl
InChIInChI=1S/C14H14ClN3S/c1-9-3-2-4-10(7-9)8-19-14-12(15)11(13(16)17)5-6-18-14/h2-7H,8H2,1H3,(H3,16,17)
InChIKeyHSFPNRXRAFWAEX-UHFFFAOYSA-N
XLogP3.62
TPSA62.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.81
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(3-methylphenyl)methylsulfanyl]pyridine-4-carboximidamide?
The IUPAC name of 3-chloro-2-[(3-methylphenyl)methylsulfanyl]pyridine-4-carboximidamide (CID 107060952) is 3-chloro-2-[(3-methylphenyl)methylsulfanyl]pyridine-4-carboximidamide.
What is the SMILES notation for 3-chloro-2-[(3-methylphenyl)methylsulfanyl]pyridine-4-carboximidamide?
The canonical SMILES for 3-chloro-2-[(3-methylphenyl)methylsulfanyl]pyridine-4-carboximidamide is [H]/N=C(\N)c1ccnc(SCc2cccc(C)c2)c1Cl.
What is the InChIKey of 3-chloro-2-[(3-methylphenyl)methylsulfanyl]pyridine-4-carboximidamide?
The InChIKey is HSFPNRXRAFWAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3S/c1-9-3-2-4-10(7-9)8-19-14-12(15)11(13(16)17)5-6-18-14/h2-7H,8H2,1H3,(H3,16,17).
What are the key properties of 3-chloro-2-[(3-methylphenyl)methylsulfanyl]pyridine-4-carboximidamide?
3-chloro-2-[(3-methylphenyl)methylsulfanyl]pyridine-4-carboximidamide has a molecular weight of 291.81 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(3-methylphenyl)methylsulfanyl]pyridine-4-carboximidamide is sourced from PubChem (CID 107060952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).