N-methyl-4-[(3-propylimidazol-4-yl)methylsulfinyl]aniline

C14H19N3OS — CID 138665669

IUPACN-methyl-4-[(3-propylimidazol-4-yl)methylsulfinyl]aniline
SMILESCCCn1cncc1CS(=O)c1ccc(NC)cc1
InChIInChI=1S/C14H19N3OS/c1-3-8-17-11-16-9-13(17)10-19(18)14-6-4-12(15-2)5-7-14/h4-7,9,11,15H,3,8,10H2,1-2H3
InChIKeyZQDUOERAPDFGCR-UHFFFAOYSA-N
MW277.39 g/mol
LogP2.64
Rot. Bonds6

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

N-methyl-4-[(3-propylimidazol-4-yl)methylsulfinyl]aniline (PubChem CID 138665669) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is N-methyl-4-[(3-propylimidazol-4-yl)methylsulfinyl]aniline.

Molecular Properties

Compound NameN-methyl-4-[(3-propylimidazol-4-yl)methylsulfinyl]aniline
PubChem CID138665669
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC NameN-methyl-4-[(3-propylimidazol-4-yl)methylsulfinyl]aniline
SMILESCCCn1cncc1CS(=O)c1ccc(NC)cc1
InChIInChI=1S/C14H19N3OS/c1-3-8-17-11-16-9-13(17)10-19(18)14-6-4-12(15-2)5-7-14/h4-7,9,11,15H,3,8,10H2,1-2H3
InChIKeyZQDUOERAPDFGCR-UHFFFAOYSA-N
XLogP2.64
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]aniline
CID 131632262
2-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]isoindole-1,3-dione
CID 168518306
5-[(2-fluorophenyl)sulfinylmethyl]-1-propylimidazole
CID 66152667
dimethyl 1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]azepine-2,3-dicarboxylate
CID 168648756
(2R,3R)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid;4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]aniline;hydrate
CID 131726655
(2R,3R)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid;4-[(3-propylimidazol-4-yl)methylsulfinyl]aniline;hydrate
CID 131726866
(E)-2-methyl-3-[3-(4-propoxyphenyl)phenyl]-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide
CID 154989428
(E)-3-[5-(4-butoxyphenyl)-2-chlorophenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide
CID 142370001
3,4-dichloro-N-[(3-propylimidazol-4-yl)methyl]aniline
CID 66134981
1-[(1-methylpyrazol-4-yl)methyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide
CID 68944738
(E)-3-[3-(4-methoxyphenyl)phenyl]-N-[4-[(R)-[3-[4-[4-[3-[(E)-3-oxo-3-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]anilino]prop-1-enyl]phenyl]phenoxy]butyl]imidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide
CID 163887286
(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-chlorophenyl]-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide
CID 146247070

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[(3-propylimidazol-4-yl)methylsulfinyl]aniline?
The IUPAC name of N-methyl-4-[(3-propylimidazol-4-yl)methylsulfinyl]aniline (CID 138665669) is N-methyl-4-[(3-propylimidazol-4-yl)methylsulfinyl]aniline.
What is the SMILES notation for N-methyl-4-[(3-propylimidazol-4-yl)methylsulfinyl]aniline?
The canonical SMILES for N-methyl-4-[(3-propylimidazol-4-yl)methylsulfinyl]aniline is CCCn1cncc1CS(=O)c1ccc(NC)cc1.
What is the InChIKey of N-methyl-4-[(3-propylimidazol-4-yl)methylsulfinyl]aniline?
The InChIKey is ZQDUOERAPDFGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS/c1-3-8-17-11-16-9-13(17)10-19(18)14-6-4-12(15-2)5-7-14/h4-7,9,11,15H,3,8,10H2,1-2H3.
What are the key properties of N-methyl-4-[(3-propylimidazol-4-yl)methylsulfinyl]aniline?
N-methyl-4-[(3-propylimidazol-4-yl)methylsulfinyl]aniline has a molecular weight of 277.39 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[(3-propylimidazol-4-yl)methylsulfinyl]aniline is sourced from PubChem (CID 138665669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).