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

C14H19N3S — CID 66134358

IUPAC3-methylsulfanyl-N-[(3-propylimidazol-4-yl)methyl]aniline
SMILESCCCn1cncc1CNc1cccc(SC)c1
InChIInChI=1S/C14H19N3S/c1-3-7-17-11-15-9-13(17)10-16-12-5-4-6-14(8-12)18-2/h4-6,8-9,11,16H,3,7,10H2,1-2H3
InChIKeyJMFGJGSDOKOYFO-UHFFFAOYSA-N
MW261.39 g/mol
LogP3.63
Rot. Bonds6

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

3-methylsulfanyl-N-[(3-propylimidazol-4-yl)methyl]aniline (PubChem CID 66134358) has the molecular formula C14H19N3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 3-methylsulfanyl-N-[(3-propylimidazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name3-methylsulfanyl-N-[(3-propylimidazol-4-yl)methyl]aniline
PubChem CID66134358
Molecular FormulaC14H19N3S
Molecular Weight261.39 g/mol
Exact Mass261.13
IUPAC Name3-methylsulfanyl-N-[(3-propylimidazol-4-yl)methyl]aniline
SMILESCCCn1cncc1CNc1cccc(SC)c1
InChIInChI=1S/C14H19N3S/c1-3-7-17-11-15-9-13(17)10-16-12-5-4-6-14(8-12)18-2/h4-6,8-9,11,16H,3,7,10H2,1-2H3
InChIKeyJMFGJGSDOKOYFO-UHFFFAOYSA-N
XLogP3.63
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-propylimidazol-4-yl)methylamino]phenol
CID 66134782
3-methoxy-N-[(3-propylimidazol-4-yl)methyl]aniline
CID 66132525
3,4-dichloro-N-[(3-propylimidazol-4-yl)methyl]aniline
CID 66134981
3-imidazol-1-yl-N-[(3-propylimidazol-4-yl)methyl]aniline
CID 66130531
3-(1,3,4-oxadiazol-2-yl)-N-[(3-propylimidazol-4-yl)methyl]aniline
CID 66134775
3-fluoro-5-methyl-N-[(3-propylimidazol-4-yl)methyl]aniline
CID 79054956
N-[(3-propylimidazol-4-yl)methyl]-4-(trifluoromethylsulfanyl)aniline
CID 66129543
2-fluoro-3-methyl-N-[(3-propylimidazol-4-yl)methyl]aniline
CID 114254514
2,4,6-trifluoro-N-[(3-propylimidazol-4-yl)methyl]aniline
CID 66129397
3-bromo-4-methoxy-N-[(3-propylimidazol-4-yl)methyl]aniline
CID 66132384
1-methyl-N-[(3-propylimidazol-4-yl)methyl]pyrazol-4-amine
CID 66135408
2,6-dichloro-4-[(3-propylimidazol-4-yl)methylamino]phenol
CID 107679308

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-N-[(3-propylimidazol-4-yl)methyl]aniline?
The IUPAC name of 3-methylsulfanyl-N-[(3-propylimidazol-4-yl)methyl]aniline (CID 66134358) is 3-methylsulfanyl-N-[(3-propylimidazol-4-yl)methyl]aniline.
What is the SMILES notation for 3-methylsulfanyl-N-[(3-propylimidazol-4-yl)methyl]aniline?
The canonical SMILES for 3-methylsulfanyl-N-[(3-propylimidazol-4-yl)methyl]aniline is CCCn1cncc1CNc1cccc(SC)c1.
What is the InChIKey of 3-methylsulfanyl-N-[(3-propylimidazol-4-yl)methyl]aniline?
The InChIKey is JMFGJGSDOKOYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3S/c1-3-7-17-11-15-9-13(17)10-16-12-5-4-6-14(8-12)18-2/h4-6,8-9,11,16H,3,7,10H2,1-2H3.
What are the key properties of 3-methylsulfanyl-N-[(3-propylimidazol-4-yl)methyl]aniline?
3-methylsulfanyl-N-[(3-propylimidazol-4-yl)methyl]aniline has a molecular weight of 261.39 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-N-[(3-propylimidazol-4-yl)methyl]aniline is sourced from PubChem (CID 66134358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).