5-[[2-methoxy-5-(methylaminomethyl)phenyl]methylsulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine

C14H20N4OS2 — CID 64611286

IUPAC5-[[2-methoxy-5-(methylaminomethyl)phenyl]methylsulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine
SMILESCNCc1ccc(OC)c(CSc2nnc(N(C)C)s2)c1
InChIInChI=1S/C14H20N4OS2/c1-15-8-10-5-6-12(19-4)11(7-10)9-20-14-17-16-13(21-14)18(2)3/h5-7,15H,8-9H2,1-4H3
InChIKeyXTWJGGSIQSFONW-UHFFFAOYSA-N
MW324.48 g/mol
LogP2.62
Rot. Bonds7

About 5-[[2-methoxy-5-(methylaminomethyl)phenyl]methylsulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine

5-[[2-methoxy-5-(methylaminomethyl)phenyl]methylsulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine (PubChem CID 64611286) has the molecular formula C14H20N4OS2 and a molecular weight of 324.48 g/mol. Its IUPAC name is 5-[[2-methoxy-5-(methylaminomethyl)phenyl]methylsulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[[2-methoxy-5-(methylaminomethyl)phenyl]methylsulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine
PubChem CID64611286
Molecular FormulaC14H20N4OS2
Molecular Weight324.48 g/mol
Exact Mass324.11
IUPAC Name5-[[2-methoxy-5-(methylaminomethyl)phenyl]methylsulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine
SMILESCNCc1ccc(OC)c(CSc2nnc(N(C)C)s2)c1
InChIInChI=1S/C14H20N4OS2/c1-15-8-10-5-6-12(19-4)11(7-10)9-20-14-17-16-13(21-14)18(2)3/h5-7,15H,8-9H2,1-4H3
InChIKeyXTWJGGSIQSFONW-UHFFFAOYSA-N
XLogP2.62
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.48
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}

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Related Compounds

1-[4-methoxy-3-(phenylsulfanylmethyl)phenyl]-N-methylmethanamine
CID 64620569
4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-methoxybenzoic acid
CID 106794286
1-[4-methoxy-3-[(5-methylpyrimidin-2-yl)sulfanylmethyl]phenyl]-N-methylmethanamine
CID 64626408
1-[4-methoxy-3-(pyrazin-2-ylsulfanylmethyl)phenyl]-N-methylmethanamine
CID 64627024
2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazole
CID 7629636
1-[3-[(2,5-difluorophenyl)sulfanylmethyl]-4-methoxyphenyl]-N-methylmethanamine
CID 64648679
5-[[4-(aminomethyl)-2-chlorophenyl]methylsulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 102669150
1-[3-(benzylsulfanylmethyl)-4-methoxyphenyl]-N-methylmethanamine
CID 64620227
2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-fluorobenzonitrile
CID 103760325
2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole
CID 47115897
3-[[5-[(5-formyl-2-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-methoxybenzaldehyde
CID 55754060
2-methoxy-N-[[2-methoxy-5-(methylaminomethyl)phenyl]methyl]-N-methylethanamine
CID 62019469

Frequently Asked Questions

What is the IUPAC name of 5-[[2-methoxy-5-(methylaminomethyl)phenyl]methylsulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[[2-methoxy-5-(methylaminomethyl)phenyl]methylsulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine (CID 64611286) is 5-[[2-methoxy-5-(methylaminomethyl)phenyl]methylsulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[[2-methoxy-5-(methylaminomethyl)phenyl]methylsulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[[2-methoxy-5-(methylaminomethyl)phenyl]methylsulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine is CNCc1ccc(OC)c(CSc2nnc(N(C)C)s2)c1.
What is the InChIKey of 5-[[2-methoxy-5-(methylaminomethyl)phenyl]methylsulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine?
The InChIKey is XTWJGGSIQSFONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4OS2/c1-15-8-10-5-6-12(19-4)11(7-10)9-20-14-17-16-13(21-14)18(2)3/h5-7,15H,8-9H2,1-4H3.
What are the key properties of 5-[[2-methoxy-5-(methylaminomethyl)phenyl]methylsulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine?
5-[[2-methoxy-5-(methylaminomethyl)phenyl]methylsulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine has a molecular weight of 324.48 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-methoxy-5-(methylaminomethyl)phenyl]methylsulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 64611286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).