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

C12H16N4OS — CID 82486384

IUPAC5-[(3-amino-4-methoxyphenyl)methyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine
SMILESCOc1ccc(Cc2nnc(N(C)C)s2)cc1N
InChIInChI=1S/C12H16N4OS/c1-16(2)12-15-14-11(18-12)7-8-4-5-10(17-3)9(13)6-8/h4-6H,7,13H2,1-3H3
InChIKeyISHRUGHOSZWTKZ-UHFFFAOYSA-N
MW264.35 g/mol
LogP1.79
Rot. Bonds4

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

5-[(3-amino-4-methoxyphenyl)methyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine (PubChem CID 82486384) has the molecular formula C12H16N4OS and a molecular weight of 264.35 g/mol. Its IUPAC name is 5-[(3-amino-4-methoxyphenyl)methyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(3-amino-4-methoxyphenyl)methyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine
PubChem CID82486384
Molecular FormulaC12H16N4OS
Molecular Weight264.35 g/mol
Exact Mass264.10
IUPAC Name5-[(3-amino-4-methoxyphenyl)methyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine
SMILESCOc1ccc(Cc2nnc(N(C)C)s2)cc1N
InChIInChI=1S/C12H16N4OS/c1-16(2)12-15-14-11(18-12)7-8-4-5-10(17-3)9(13)6-8/h4-6H,7,13H2,1-3H3
InChIKeyISHRUGHOSZWTKZ-UHFFFAOYSA-N
XLogP1.79
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-5-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]aniline
CID 82476204
5-[(5-ethyl-4-phenyl-1,3-thiazol-2-yl)methyl]-2-methoxyaniline
CID 82152282
5-[2-(2-aminophenoxy)ethyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 96666803
1-[5-[(4-methoxy-3-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]ethanamine
CID 82666669
5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methoxyaniline
CID 82475282
5-(fluoromethyl)-2-methoxyaniline
CID 84650155
5-(diethylaminomethyl)-2-methoxyaniline
CID 29272603
2-methoxy-5-[(5-methyl-1H-pyrazol-3-yl)methyl]aniline
CID 82471882
4-methoxy-1-N,1-N-dimethylbenzene-1,3-diamine
CID 30029908
5-[[2-methoxy-5-(methylaminomethyl)phenyl]methylsulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 64611286
2-methoxy-5-(1,3-thiazol-2-ylsulfanylmethyl)aniline
CID 61218917
2-methoxy-5-[2-[methyl(2-pyridin-4-ylethyl)amino]ethyl]aniline
CID 82256061

Frequently Asked Questions

What is the IUPAC name of 5-[(3-amino-4-methoxyphenyl)methyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(3-amino-4-methoxyphenyl)methyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine (CID 82486384) is 5-[(3-amino-4-methoxyphenyl)methyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(3-amino-4-methoxyphenyl)methyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(3-amino-4-methoxyphenyl)methyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine is COc1ccc(Cc2nnc(N(C)C)s2)cc1N.
What is the InChIKey of 5-[(3-amino-4-methoxyphenyl)methyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine?
The InChIKey is ISHRUGHOSZWTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4OS/c1-16(2)12-15-14-11(18-12)7-8-4-5-10(17-3)9(13)6-8/h4-6H,7,13H2,1-3H3.
What are the key properties of 5-[(3-amino-4-methoxyphenyl)methyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine?
5-[(3-amino-4-methoxyphenyl)methyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine has a molecular weight of 264.35 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-amino-4-methoxyphenyl)methyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 82486384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).