4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]aniline

C13H17N3OS — CID 131632262

IUPAC4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]aniline
SMILESCCCn1cncc1C[S@@](=O)c1ccc(N)cc1
InChIInChI=1S/C13H17N3OS/c1-2-7-16-10-15-8-12(16)9-18(17)13-5-3-11(14)4-6-13/h3-6,8,10H,2,7,9,14H2,1H3/t18-/m1/s1
InChIKeyQPYRLSBRGMJDHW-GOSISDBHSA-N
MW263.37 g/mol
LogP2.18
Rot. Bonds5

About 4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]aniline

4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]aniline (PubChem CID 131632262) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]aniline.

Molecular Properties

Compound Name4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]aniline
PubChem CID131632262
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]aniline
SMILESCCCn1cncc1C[S@@](=O)c1ccc(N)cc1
InChIInChI=1S/C13H17N3OS/c1-2-7-16-10-15-8-12(16)9-18(17)13-5-3-11(14)4-6-13/h3-6,8,10H,2,7,9,14H2,1H3/t18-/m1/s1
InChIKeyQPYRLSBRGMJDHW-GOSISDBHSA-N
XLogP2.18
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 52.18
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

N-methyl-4-[(3-propylimidazol-4-yl)methylsulfinyl]aniline
CID 138665669
(2R,3R)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid;4-[(3-propylimidazol-4-yl)methylsulfinyl]aniline;hydrate
CID 131726866
(2R,3R)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid;4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]aniline;hydrate
CID 131726655
2-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]isoindole-1,3-dione
CID 168518306
5-[(2-fluorophenyl)sulfinylmethyl]-1-propylimidazole
CID 66152667
4-[(5-methyl-1-propylimidazol-4-yl)methylsulfinyl]aniline
CID 139373221
methane;4-[(R)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]aniline
CID 158813750
dimethyl 1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]azepine-2,3-dicarboxylate
CID 168648756
4-chloro-3-[(3-propylimidazol-4-yl)methylsulfanyl]aniline
CID 79133368
4-[(3-butyl-5-methylimidazol-4-yl)methylsulfinyl]aniline
CID 163711742
(2S)-2-amino-3-(3-propylimidazol-4-yl)propanoic acid
CID 54225588
(E)-4-[5-(4-butoxyphenyl)-2-chlorophenyl]-1-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one
CID 157244365

Frequently Asked Questions

What is the IUPAC name of 4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]aniline?
The IUPAC name of 4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]aniline (CID 131632262) is 4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]aniline.
What is the SMILES notation for 4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]aniline?
The canonical SMILES for 4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]aniline is CCCn1cncc1C[S@@](=O)c1ccc(N)cc1.
What is the InChIKey of 4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]aniline?
The InChIKey is QPYRLSBRGMJDHW-GOSISDBHSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-2-7-16-10-15-8-12(16)9-18(17)13-5-3-11(14)4-6-13/h3-6,8,10H,2,7,9,14H2,1H3/t18-/m1/s1.
What are the key properties of 4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]aniline?
4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]aniline has a molecular weight of 263.37 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]aniline is sourced from PubChem (CID 131632262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).