4-chloro-3-[(3-methylimidazol-4-yl)methylsulfanyl]aniline

C11H12ClN3S — CID 79143188

IUPAC4-chloro-3-[(3-methylimidazol-4-yl)methylsulfanyl]aniline
SMILESCn1cncc1CSc1cc(N)ccc1Cl
InChIInChI=1S/C11H12ClN3S/c1-15-7-14-5-9(15)6-16-11-4-8(13)2-3-10(11)12/h2-5,7H,6,13H2,1H3
InChIKeyWMKIKWKGUQSXBO-UHFFFAOYSA-N
MW253.76 g/mol
LogP2.95
Rot. Bonds3

About 4-chloro-3-[(3-methylimidazol-4-yl)methylsulfanyl]aniline

4-chloro-3-[(3-methylimidazol-4-yl)methylsulfanyl]aniline (PubChem CID 79143188) has the molecular formula C11H12ClN3S and a molecular weight of 253.76 g/mol. Its IUPAC name is 4-chloro-3-[(3-methylimidazol-4-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name4-chloro-3-[(3-methylimidazol-4-yl)methylsulfanyl]aniline
PubChem CID79143188
Molecular FormulaC11H12ClN3S
Molecular Weight253.76 g/mol
Exact Mass253.04
IUPAC Name4-chloro-3-[(3-methylimidazol-4-yl)methylsulfanyl]aniline
SMILESCn1cncc1CSc1cc(N)ccc1Cl
InChIInChI=1S/C11H12ClN3S/c1-15-7-14-5-9(15)6-16-11-4-8(13)2-3-10(11)12/h2-5,7H,6,13H2,1H3
InChIKeyWMKIKWKGUQSXBO-UHFFFAOYSA-N
XLogP2.95
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.76
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(3-methylimidazol-4-yl)methylsulfanyl]aniline?
The IUPAC name of 4-chloro-3-[(3-methylimidazol-4-yl)methylsulfanyl]aniline (CID 79143188) is 4-chloro-3-[(3-methylimidazol-4-yl)methylsulfanyl]aniline.
What is the SMILES notation for 4-chloro-3-[(3-methylimidazol-4-yl)methylsulfanyl]aniline?
The canonical SMILES for 4-chloro-3-[(3-methylimidazol-4-yl)methylsulfanyl]aniline is Cn1cncc1CSc1cc(N)ccc1Cl.
What is the InChIKey of 4-chloro-3-[(3-methylimidazol-4-yl)methylsulfanyl]aniline?
The InChIKey is WMKIKWKGUQSXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3S/c1-15-7-14-5-9(15)6-16-11-4-8(13)2-3-10(11)12/h2-5,7H,6,13H2,1H3.
What are the key properties of 4-chloro-3-[(3-methylimidazol-4-yl)methylsulfanyl]aniline?
4-chloro-3-[(3-methylimidazol-4-yl)methylsulfanyl]aniline has a molecular weight of 253.76 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(3-methylimidazol-4-yl)methylsulfanyl]aniline is sourced from PubChem (CID 79143188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).