N-[(2,3,4-trimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine

C12H15N3O3S — CID 103865640

IUPACN-[(2,3,4-trimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine
SMILESCOc1ccc(CNc2nncs2)c(OC)c1OC
InChIInChI=1S/C12H15N3O3S/c1-16-9-5-4-8(10(17-2)11(9)18-3)6-13-12-15-14-7-19-12/h4-5,7H,6H2,1-3H3,(H,13,15)
InChIKeyHUPXFUQVOVQLEP-UHFFFAOYSA-N
MW281.34 g/mol
LogP2.18
Rot. Bonds6

About N-[(2,3,4-trimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine

N-[(2,3,4-trimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine (PubChem CID 103865640) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is N-[(2,3,4-trimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[(2,3,4-trimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine
PubChem CID103865640
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC NameN-[(2,3,4-trimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine
SMILESCOc1ccc(CNc2nncs2)c(OC)c1OC
InChIInChI=1S/C12H15N3O3S/c1-16-9-5-4-8(10(17-2)11(9)18-3)6-13-12-15-14-7-19-12/h4-5,7H,6H2,1-3H3,(H,13,15)
InChIKeyHUPXFUQVOVQLEP-UHFFFAOYSA-N
XLogP2.18
TPSA65.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2,3,4-trimethoxyphenyl)methyl]aniline
CID 3351558
3,5-dimethyl-N-[(2,3,4-trimethoxyphenyl)methyl]aniline
CID 775203
N-[(2,3,4-trimethoxyphenyl)methyl]thieno[2,3-d]pyrimidin-4-amine
CID 75493496
6-methoxy-N-[(2,3,4-trimethoxyphenyl)methyl]pyridin-3-amine
CID 78851492
N-[(4-fluoro-3-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine
CID 83296865
1-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]pyrazol-3-amine
CID 60809473
N'-[(2,3,4-trimethoxyphenyl)methyl]-N-[2-[(2,3,4-trimethoxyphenyl)methylamino]ethyl]ethane-1,2-diamine;trihydrochloride
CID 139593123
5-bromo-N-[(2,3,4-trimethoxyphenyl)methyl]pyridin-2-amine
CID 75372885
4-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]pyridin-3-amine
CID 63329305
2-[(2,3,4-trimethoxyphenyl)methylamino]acetonitrile
CID 139371375
6-(trifluoromethyl)-N-[(2,3,4-trimethoxyphenyl)methyl]pyridin-3-amine
CID 75435934
2-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine
CID 4719122

Frequently Asked Questions

What is the IUPAC name of N-[(2,3,4-trimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[(2,3,4-trimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine (CID 103865640) is N-[(2,3,4-trimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[(2,3,4-trimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[(2,3,4-trimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine is COc1ccc(CNc2nncs2)c(OC)c1OC.
What is the InChIKey of N-[(2,3,4-trimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is HUPXFUQVOVQLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S/c1-16-9-5-4-8(10(17-2)11(9)18-3)6-13-12-15-14-7-19-12/h4-5,7H,6H2,1-3H3,(H,13,15).
What are the key properties of N-[(2,3,4-trimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine?
N-[(2,3,4-trimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 281.34 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3,4-trimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 103865640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).