4-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]aniline

C13H15N3S — CID 66153681

IUPAC4-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]aniline
SMILESNc1ccc(SCc2cncn2C2CC2)cc1
InChIInChI=1S/C13H15N3S/c14-10-1-5-13(6-2-10)17-8-12-7-15-9-16(12)11-3-4-11/h1-2,5-7,9,11H,3-4,8,14H2
InChIKeyOOIZGCDLRXKVOA-UHFFFAOYSA-N
MW245.35 g/mol
LogP3.09
Rot. Bonds4

About 4-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]aniline

4-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]aniline (PubChem CID 66153681) has the molecular formula C13H15N3S and a molecular weight of 245.35 g/mol. Its IUPAC name is 4-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name4-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]aniline
PubChem CID66153681
Molecular FormulaC13H15N3S
Molecular Weight245.35 g/mol
Exact Mass245.10
IUPAC Name4-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]aniline
SMILESNc1ccc(SCc2cncn2C2CC2)cc1
InChIInChI=1S/C13H15N3S/c14-10-1-5-13(6-2-10)17-8-12-7-15-9-16(12)11-3-4-11/h1-2,5-7,9,11H,3-4,8,14H2
InChIKeyOOIZGCDLRXKVOA-UHFFFAOYSA-N
XLogP3.09
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 53.09
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

1-[4-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]phenyl]ethanone
CID 66148431
4-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]-3-fluoroaniline
CID 66153688
3-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]phenol
CID 104590592
4-[(3-cyclopropylimidazol-4-yl)methoxy]aniline
CID 66152915
2-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]-4-fluoroaniline
CID 79143950
5-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]furan-2-carboxylic acid
CID 66155210
2-(3-cyclobutylimidazol-4-yl)ethanamine
CID 83873401
2-[(3-cyclopropylimidazol-4-yl)methyl]pyrazol-3-amine
CID 66141004
2-(3-cyclooctylimidazol-4-yl)ethanamine
CID 114716513
[3-(4-methylcyclohexyl)imidazol-4-yl]methanol
CID 66150398
2-[3-(thian-4-yl)imidazol-4-yl]ethanamine
CID 84734602
2-(3-cyclopropylimidazol-4-yl)-N'-hydroxyethanimidamide
CID 83875431

Frequently Asked Questions

What is the IUPAC name of 4-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]aniline?
The IUPAC name of 4-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]aniline (CID 66153681) is 4-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]aniline.
What is the SMILES notation for 4-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]aniline?
The canonical SMILES for 4-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]aniline is Nc1ccc(SCc2cncn2C2CC2)cc1.
What is the InChIKey of 4-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]aniline?
The InChIKey is OOIZGCDLRXKVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3S/c14-10-1-5-13(6-2-10)17-8-12-7-15-9-16(12)11-3-4-11/h1-2,5-7,9,11H,3-4,8,14H2.
What are the key properties of 4-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]aniline?
4-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]aniline has a molecular weight of 245.35 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]aniline is sourced from PubChem (CID 66153681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).