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

C12H14FN3OS — CID 103688141

IUPACN-[1-(3-fluoro-4-methoxyphenyl)ethyl]-5-methyl-1,3,4-thiadiazol-2-amine
SMILESCOc1ccc(C(C)Nc2nnc(C)s2)cc1F
InChIInChI=1S/C12H14FN3OS/c1-7(14-12-16-15-8(2)18-12)9-4-5-11(17-3)10(13)6-9/h4-7H,1-3H3,(H,14,16)
InChIKeyMJHSIJDPTMLKDY-UHFFFAOYSA-N
MW267.33 g/mol
LogP3.17
Rot. Bonds4

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

N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-5-methyl-1,3,4-thiadiazol-2-amine (PubChem CID 103688141) has the molecular formula C12H14FN3OS and a molecular weight of 267.33 g/mol. Its IUPAC name is N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-5-methyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[1-(3-fluoro-4-methoxyphenyl)ethyl]-5-methyl-1,3,4-thiadiazol-2-amine
PubChem CID103688141
Molecular FormulaC12H14FN3OS
Molecular Weight267.33 g/mol
Exact Mass267.08
IUPAC NameN-[1-(3-fluoro-4-methoxyphenyl)ethyl]-5-methyl-1,3,4-thiadiazol-2-amine
SMILESCOc1ccc(C(C)Nc2nnc(C)s2)cc1F
InChIInChI=1S/C12H14FN3OS/c1-7(14-12-16-15-8(2)18-12)9-4-5-11(17-3)10(13)6-9/h4-7H,1-3H3,(H,14,16)
InChIKeyMJHSIJDPTMLKDY-UHFFFAOYSA-N
XLogP3.17
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(3,4-dimethoxyphenyl)ethyl]-5-methyl-1,3,4-thiadiazol-2-amine
CID 64982753
N-[1-(3-bromo-4-fluorophenyl)ethyl]-5-methyl-1,3,4-thiadiazol-2-amine
CID 107648355
N-[1-(4-fluorophenyl)ethyl]-5-methyl-1,3,4-thiadiazol-2-amine
CID 64982704
N-[1-(3,5-difluorophenyl)ethyl]-5-methyl-1,3,4-thiadiazol-2-amine
CID 107648217
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1,3-dimethylpyrazolo[5,4-d][1,3]thiazol-5-amine
CID 72847158
5-methyl-N-[1-(4-propan-2-ylphenyl)ethyl]-1,3,4-thiadiazol-2-amine
CID 113240474
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]aniline
CID 43190042
1-(3-fluoro-4-methoxyphenyl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]ethanamine
CID 60777008
4-bromo-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2,6-dimethylaniline
CID 63448717
4-fluoro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-methylaniline
CID 43195979
N-[1-(3-chlorophenyl)ethyl]-5-methyl-1,3,4-thiadiazol-2-amine
CID 64982748
4-bromo-2,6-difluoro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]aniline
CID 65469450

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-5-methyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-5-methyl-1,3,4-thiadiazol-2-amine (CID 103688141) is N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-5-methyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-5-methyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-5-methyl-1,3,4-thiadiazol-2-amine is COc1ccc(C(C)Nc2nnc(C)s2)cc1F.
What is the InChIKey of N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-5-methyl-1,3,4-thiadiazol-2-amine?
The InChIKey is MJHSIJDPTMLKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3OS/c1-7(14-12-16-15-8(2)18-12)9-4-5-11(17-3)10(13)6-9/h4-7H,1-3H3,(H,14,16).
What are the key properties of N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-5-methyl-1,3,4-thiadiazol-2-amine?
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-5-methyl-1,3,4-thiadiazol-2-amine has a molecular weight of 267.33 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-5-methyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 103688141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).