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

C13H16ClN3S — CID 79133368

IUPAC4-chloro-3-[(3-propylimidazol-4-yl)methylsulfanyl]aniline
SMILESCCCn1cncc1CSc1cc(N)ccc1Cl
InChIInChI=1S/C13H16ClN3S/c1-2-5-17-9-16-7-11(17)8-18-13-6-10(15)3-4-12(13)14/h3-4,6-7,9H,2,5,8,15H2,1H3
InChIKeyKDASGFUOMLMCFC-UHFFFAOYSA-N
MW281.81 g/mol
LogP3.82
Rot. Bonds5

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

4-chloro-3-[(3-propylimidazol-4-yl)methylsulfanyl]aniline (PubChem CID 79133368) has the molecular formula C13H16ClN3S and a molecular weight of 281.81 g/mol. Its IUPAC name is 4-chloro-3-[(3-propylimidazol-4-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name4-chloro-3-[(3-propylimidazol-4-yl)methylsulfanyl]aniline
PubChem CID79133368
Molecular FormulaC13H16ClN3S
Molecular Weight281.81 g/mol
Exact Mass281.08
IUPAC Name4-chloro-3-[(3-propylimidazol-4-yl)methylsulfanyl]aniline
SMILESCCCn1cncc1CSc1cc(N)ccc1Cl
InChIInChI=1S/C13H16ClN3S/c1-2-5-17-9-16-7-11(17)8-18-13-6-10(15)3-4-12(13)14/h3-4,6-7,9H,2,5,8,15H2,1H3
InChIKeyKDASGFUOMLMCFC-UHFFFAOYSA-N
XLogP3.82
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.81
LogP ≤ 53.82
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-propylimidazol-4-yl)methylsulfanyl]aniline?
The IUPAC name of 4-chloro-3-[(3-propylimidazol-4-yl)methylsulfanyl]aniline (CID 79133368) is 4-chloro-3-[(3-propylimidazol-4-yl)methylsulfanyl]aniline.
What is the SMILES notation for 4-chloro-3-[(3-propylimidazol-4-yl)methylsulfanyl]aniline?
The canonical SMILES for 4-chloro-3-[(3-propylimidazol-4-yl)methylsulfanyl]aniline is CCCn1cncc1CSc1cc(N)ccc1Cl.
What is the InChIKey of 4-chloro-3-[(3-propylimidazol-4-yl)methylsulfanyl]aniline?
The InChIKey is KDASGFUOMLMCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3S/c1-2-5-17-9-16-7-11(17)8-18-13-6-10(15)3-4-12(13)14/h3-4,6-7,9H,2,5,8,15H2,1H3.
What are the key properties of 4-chloro-3-[(3-propylimidazol-4-yl)methylsulfanyl]aniline?
4-chloro-3-[(3-propylimidazol-4-yl)methylsulfanyl]aniline has a molecular weight of 281.81 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(3-propylimidazol-4-yl)methylsulfanyl]aniline is sourced from PubChem (CID 79133368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).