[4-[(3-bromo-2-pyridinyl)sulfanylmethyl]-3-chlorophenyl]methanamine

C13H12BrClN2S — CID 102669152

IUPAC[4-[(3-bromo-2-pyridinyl)sulfanylmethyl]-3-chlorophenyl]methanamine
SMILESNCc1ccc(CSc2ncccc2Br)c(Cl)c1
InChIInChI=1S/C13H12BrClN2S/c14-11-2-1-5-17-13(11)18-8-10-4-3-9(7-16)6-12(10)15/h1-6H,7-8,16H2
InChIKeyMFNNRXIMMWZWQE-UHFFFAOYSA-N
MW343.68 g/mol
LogP4.25
Rot. Bonds4

About [4-[(3-bromo-2-pyridinyl)sulfanylmethyl]-3-chlorophenyl]methanamine

[4-[(3-bromo-2-pyridinyl)sulfanylmethyl]-3-chlorophenyl]methanamine (PubChem CID 102669152) has the molecular formula C13H12BrClN2S and a molecular weight of 343.68 g/mol. Its IUPAC name is [4-[(3-bromo-2-pyridinyl)sulfanylmethyl]-3-chlorophenyl]methanamine.

Molecular Properties

Compound Name[4-[(3-bromo-2-pyridinyl)sulfanylmethyl]-3-chlorophenyl]methanamine
PubChem CID102669152
Molecular FormulaC13H12BrClN2S
Molecular Weight343.68 g/mol
Exact Mass341.96
IUPAC Name[4-[(3-bromo-2-pyridinyl)sulfanylmethyl]-3-chlorophenyl]methanamine
SMILESNCc1ccc(CSc2ncccc2Br)c(Cl)c1
InChIInChI=1S/C13H12BrClN2S/c14-11-2-1-5-17-13(11)18-8-10-4-3-9(7-16)6-12(10)15/h1-6H,7-8,16H2
InChIKeyMFNNRXIMMWZWQE-UHFFFAOYSA-N
XLogP4.25
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.68
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[(3-bromo-2-pyridinyl)sulfanylmethyl]-3-chlorophenyl]methanamine?
The IUPAC name of [4-[(3-bromo-2-pyridinyl)sulfanylmethyl]-3-chlorophenyl]methanamine (CID 102669152) is [4-[(3-bromo-2-pyridinyl)sulfanylmethyl]-3-chlorophenyl]methanamine.
What is the SMILES notation for [4-[(3-bromo-2-pyridinyl)sulfanylmethyl]-3-chlorophenyl]methanamine?
The canonical SMILES for [4-[(3-bromo-2-pyridinyl)sulfanylmethyl]-3-chlorophenyl]methanamine is NCc1ccc(CSc2ncccc2Br)c(Cl)c1.
What is the InChIKey of [4-[(3-bromo-2-pyridinyl)sulfanylmethyl]-3-chlorophenyl]methanamine?
The InChIKey is MFNNRXIMMWZWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClN2S/c14-11-2-1-5-17-13(11)18-8-10-4-3-9(7-16)6-12(10)15/h1-6H,7-8,16H2.
What are the key properties of [4-[(3-bromo-2-pyridinyl)sulfanylmethyl]-3-chlorophenyl]methanamine?
[4-[(3-bromo-2-pyridinyl)sulfanylmethyl]-3-chlorophenyl]methanamine has a molecular weight of 343.68 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-bromo-2-pyridinyl)sulfanylmethyl]-3-chlorophenyl]methanamine is sourced from PubChem (CID 102669152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).