3-chloro-4-[(5-chloropyrazin-2-yl)methylsulfanyl]aniline

C11H9Cl2N3S — CID 103054963

IUPAC3-chloro-4-[(5-chloropyrazin-2-yl)methylsulfanyl]aniline
SMILESNc1ccc(SCc2cnc(Cl)cn2)c(Cl)c1
InChIInChI=1S/C11H9Cl2N3S/c12-9-3-7(14)1-2-10(9)17-6-8-4-16-11(13)5-15-8/h1-5H,6,14H2
InChIKeyHTTUQUMXGNXFIA-UHFFFAOYSA-N
MW286.19 g/mol
LogP3.66
Rot. Bonds3

About 3-chloro-4-[(5-chloropyrazin-2-yl)methylsulfanyl]aniline

3-chloro-4-[(5-chloropyrazin-2-yl)methylsulfanyl]aniline (PubChem CID 103054963) has the molecular formula C11H9Cl2N3S and a molecular weight of 286.19 g/mol. Its IUPAC name is 3-chloro-4-[(5-chloropyrazin-2-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name3-chloro-4-[(5-chloropyrazin-2-yl)methylsulfanyl]aniline
PubChem CID103054963
Molecular FormulaC11H9Cl2N3S
Molecular Weight286.19 g/mol
Exact Mass284.99
IUPAC Name3-chloro-4-[(5-chloropyrazin-2-yl)methylsulfanyl]aniline
SMILESNc1ccc(SCc2cnc(Cl)cn2)c(Cl)c1
InChIInChI=1S/C11H9Cl2N3S/c12-9-3-7(14)1-2-10(9)17-6-8-4-16-11(13)5-15-8/h1-5H,6,14H2
InChIKeyHTTUQUMXGNXFIA-UHFFFAOYSA-N
XLogP3.66
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.19
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-(pyridin-2-ylmethylsulfanyl)aniline
CID 19814400
4-bromo-2-[(5-chloropyrazin-2-yl)methylsulfanyl]aniline
CID 103054991
2-chloro-5-[(2,4-dimethylphenyl)sulfanylmethyl]pyrazine
CID 103055013
3-chloro-4-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]aniline
CID 43305486
6-[(4-amino-2-chlorophenyl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 43305266
4-[(3-aminophenyl)methylsulfanyl]-3-chloroaniline
CID 113274190
6-[(4-amino-2-chlorophenyl)sulfanylmethyl]pyridine-2-carboxylic acid
CID 106903508
4-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-3-fluoroaniline
CID 116519558
3-chloro-4-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]aniline
CID 80606339
3-chloro-4-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]aniline
CID 43305073
3-chloro-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
CID 43305481
3-chloro-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline
CID 43305480

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(5-chloropyrazin-2-yl)methylsulfanyl]aniline?
The IUPAC name of 3-chloro-4-[(5-chloropyrazin-2-yl)methylsulfanyl]aniline (CID 103054963) is 3-chloro-4-[(5-chloropyrazin-2-yl)methylsulfanyl]aniline.
What is the SMILES notation for 3-chloro-4-[(5-chloropyrazin-2-yl)methylsulfanyl]aniline?
The canonical SMILES for 3-chloro-4-[(5-chloropyrazin-2-yl)methylsulfanyl]aniline is Nc1ccc(SCc2cnc(Cl)cn2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(5-chloropyrazin-2-yl)methylsulfanyl]aniline?
The InChIKey is HTTUQUMXGNXFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2N3S/c12-9-3-7(14)1-2-10(9)17-6-8-4-16-11(13)5-15-8/h1-5H,6,14H2.
What are the key properties of 3-chloro-4-[(5-chloropyrazin-2-yl)methylsulfanyl]aniline?
3-chloro-4-[(5-chloropyrazin-2-yl)methylsulfanyl]aniline has a molecular weight of 286.19 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(5-chloropyrazin-2-yl)methylsulfanyl]aniline is sourced from PubChem (CID 103054963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).