3-[3-[(5-bromo-2-pyridinyl)sulfanyl]propyl]aniline

C14H15BrN2S — CID 113384446

IUPAC3-[3-[(5-bromo-2-pyridinyl)sulfanyl]propyl]aniline
SMILESNc1cccc(CCCSc2ccc(Br)cn2)c1
InChIInChI=1S/C14H15BrN2S/c15-12-6-7-14(17-10-12)18-8-2-4-11-3-1-5-13(16)9-11/h1,3,5-7,9-10H,2,4,8,16H2
InChIKeyLAISRPXJHMOYJO-UHFFFAOYSA-N
MW323.26 g/mol
LogP4.15
Rot. Bonds5

About 3-[3-[(5-bromo-2-pyridinyl)sulfanyl]propyl]aniline

3-[3-[(5-bromo-2-pyridinyl)sulfanyl]propyl]aniline (PubChem CID 113384446) has the molecular formula C14H15BrN2S and a molecular weight of 323.26 g/mol. Its IUPAC name is 3-[3-[(5-bromo-2-pyridinyl)sulfanyl]propyl]aniline.

Molecular Properties

Compound Name3-[3-[(5-bromo-2-pyridinyl)sulfanyl]propyl]aniline
PubChem CID113384446
Molecular FormulaC14H15BrN2S
Molecular Weight323.26 g/mol
Exact Mass322.01
IUPAC Name3-[3-[(5-bromo-2-pyridinyl)sulfanyl]propyl]aniline
SMILESNc1cccc(CCCSc2ccc(Br)cn2)c1
InChIInChI=1S/C14H15BrN2S/c15-12-6-7-14(17-10-12)18-8-2-4-11-3-1-5-13(16)9-11/h1,3,5-7,9-10H,2,4,8,16H2
InChIKeyLAISRPXJHMOYJO-UHFFFAOYSA-N
XLogP4.15
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.26
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(3-aminophenyl)propyl]-5-bromopyridin-2-one
CID 113384354
2-[(5-bromo-2-pyridinyl)sulfanyl]ethanol
CID 43446269
2-[(5-bromo-2-pyridinyl)sulfanylmethyl]pyridin-4-amine
CID 79260174
5-[(5-bromo-2-pyridinyl)sulfanyl]-2,2-dimethylpentan-1-amine
CID 65255657
3-[3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]aniline
CID 113384454
5-[(5-bromo-2-pyridinyl)sulfanyl]pentan-2-one
CID 61339408
3-[(5-bromo-2-pyridinyl)methylsulfanyl]aniline
CID 104798026
1-(3-aminophenyl)-N-(5-bromo-2-pyridinyl)methanesulfonamide
CID 43256634
6-[(5-bromo-2-pyridinyl)sulfanyl]hexan-3-one
CID 104623596
3-(3-aminophenyl)propan-1-ol
CID 10103334
3-(3-fluoropropyl)aniline
CID 83855660
2-amino-4-[(5-bromo-2-pyridinyl)sulfanyl]butan-1-ol
CID 64821543

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(5-bromo-2-pyridinyl)sulfanyl]propyl]aniline?
The IUPAC name of 3-[3-[(5-bromo-2-pyridinyl)sulfanyl]propyl]aniline (CID 113384446) is 3-[3-[(5-bromo-2-pyridinyl)sulfanyl]propyl]aniline.
What is the SMILES notation for 3-[3-[(5-bromo-2-pyridinyl)sulfanyl]propyl]aniline?
The canonical SMILES for 3-[3-[(5-bromo-2-pyridinyl)sulfanyl]propyl]aniline is Nc1cccc(CCCSc2ccc(Br)cn2)c1.
What is the InChIKey of 3-[3-[(5-bromo-2-pyridinyl)sulfanyl]propyl]aniline?
The InChIKey is LAISRPXJHMOYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2S/c15-12-6-7-14(17-10-12)18-8-2-4-11-3-1-5-13(16)9-11/h1,3,5-7,9-10H,2,4,8,16H2.
What are the key properties of 3-[3-[(5-bromo-2-pyridinyl)sulfanyl]propyl]aniline?
3-[3-[(5-bromo-2-pyridinyl)sulfanyl]propyl]aniline has a molecular weight of 323.26 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(5-bromo-2-pyridinyl)sulfanyl]propyl]aniline is sourced from PubChem (CID 113384446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).