5-[[(3-methoxyphenyl)methyl-methylamino]methyl]-N-methyl-1,3,4-thiadiazol-2-amine

C13H18N4OS — CID 80607357

IUPAC5-[[(3-methoxyphenyl)methyl-methylamino]methyl]-N-methyl-1,3,4-thiadiazol-2-amine
SMILESCNc1nnc(CN(C)Cc2cccc(OC)c2)s1
InChIInChI=1S/C13H18N4OS/c1-14-13-16-15-12(19-13)9-17(2)8-10-5-4-6-11(7-10)18-3/h4-7H,8-9H2,1-3H3,(H,14,16)
InChIKeyMLCJPFJAKGHZJU-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.22
Rot. Bonds6

About 5-[[(3-methoxyphenyl)methyl-methylamino]methyl]-N-methyl-1,3,4-thiadiazol-2-amine

5-[[(3-methoxyphenyl)methyl-methylamino]methyl]-N-methyl-1,3,4-thiadiazol-2-amine (PubChem CID 80607357) has the molecular formula C13H18N4OS and a molecular weight of 278.38 g/mol. Its IUPAC name is 5-[[(3-methoxyphenyl)methyl-methylamino]methyl]-N-methyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[[(3-methoxyphenyl)methyl-methylamino]methyl]-N-methyl-1,3,4-thiadiazol-2-amine
PubChem CID80607357
Molecular FormulaC13H18N4OS
Molecular Weight278.38 g/mol
Exact Mass278.12
IUPAC Name5-[[(3-methoxyphenyl)methyl-methylamino]methyl]-N-methyl-1,3,4-thiadiazol-2-amine
SMILESCNc1nnc(CN(C)Cc2cccc(OC)c2)s1
InChIInChI=1S/C13H18N4OS/c1-14-13-16-15-12(19-13)9-17(2)8-10-5-4-6-11(7-10)18-3/h4-7H,8-9H2,1-3H3,(H,14,16)
InChIKeyMLCJPFJAKGHZJU-UHFFFAOYSA-N
XLogP2.22
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(3-methoxyphenyl)methyl]-N-methyl-1,3,4-thiadiazol-2-amine
CID 13272863
5-[[(3-methoxyphenyl)methyl-methylamino]methyl]-N-methylpyridin-2-amine
CID 62208653
1-(4-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]-N-methylmethanamine
CID 22070460
[5-[(3-methoxyphenyl)methoxymethyl]-1,3,4-thiadiazol-2-yl]hydrazine
CID 80614106
N-[(2-hydrazinyl-1,3-thiazol-5-yl)methyl]-1-(3-methoxyphenyl)-N-methylmethanamine
CID 79763885
1-N-[(3-methoxyphenyl)methyl]-1-N,2-N-dimethylpentane-1,2-diamine
CID 62042937
N-ethyl-5-[(3-methoxy-N-methylanilino)methyl]-1,3,4-thiadiazol-2-amine
CID 80606393
5-[[(3-fluorophenyl)methyl-methylamino]methyl]-N-propyl-1,3,4-thiadiazol-2-amine
CID 80607718
N-[(3-methoxyphenyl)methyl]-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide
CID 80616034
4-[[(3-methoxyphenyl)methyl-methylamino]methyl]-2-methylaniline
CID 61418042
5-[(3-fluoro-N-methylanilino)methyl]-N-methyl-1,3,4-thiadiazol-2-amine
CID 80606202
4-[(3-methoxyphenyl)methyl-methylamino]butan-2-one
CID 60648128

Frequently Asked Questions

What is the IUPAC name of 5-[[(3-methoxyphenyl)methyl-methylamino]methyl]-N-methyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[[(3-methoxyphenyl)methyl-methylamino]methyl]-N-methyl-1,3,4-thiadiazol-2-amine (CID 80607357) is 5-[[(3-methoxyphenyl)methyl-methylamino]methyl]-N-methyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[[(3-methoxyphenyl)methyl-methylamino]methyl]-N-methyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[[(3-methoxyphenyl)methyl-methylamino]methyl]-N-methyl-1,3,4-thiadiazol-2-amine is CNc1nnc(CN(C)Cc2cccc(OC)c2)s1.
What is the InChIKey of 5-[[(3-methoxyphenyl)methyl-methylamino]methyl]-N-methyl-1,3,4-thiadiazol-2-amine?
The InChIKey is MLCJPFJAKGHZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4OS/c1-14-13-16-15-12(19-13)9-17(2)8-10-5-4-6-11(7-10)18-3/h4-7H,8-9H2,1-3H3,(H,14,16).
What are the key properties of 5-[[(3-methoxyphenyl)methyl-methylamino]methyl]-N-methyl-1,3,4-thiadiazol-2-amine?
5-[[(3-methoxyphenyl)methyl-methylamino]methyl]-N-methyl-1,3,4-thiadiazol-2-amine has a molecular weight of 278.38 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3-methoxyphenyl)methyl-methylamino]methyl]-N-methyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 80607357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).