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

C13H16FN3OS — CID 133335499

IUPACN-[(3-fluoro-4-methoxyphenyl)methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine
SMILESCOc1ccc(CNc2nc(C(C)C)ns2)cc1F
InChIInChI=1S/C13H16FN3OS/c1-8(2)12-16-13(19-17-12)15-7-9-4-5-11(18-3)10(14)6-9/h4-6,8H,7H2,1-3H3,(H,15,16,17)
InChIKeyPRMHQTANUIAFJE-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.42
Rot. Bonds5

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

N-[(3-fluoro-4-methoxyphenyl)methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine (PubChem CID 133335499) has the molecular formula C13H16FN3OS and a molecular weight of 281.36 g/mol. Its IUPAC name is N-[(3-fluoro-4-methoxyphenyl)methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-[(3-fluoro-4-methoxyphenyl)methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine
PubChem CID133335499
Molecular FormulaC13H16FN3OS
Molecular Weight281.36 g/mol
Exact Mass281.10
IUPAC NameN-[(3-fluoro-4-methoxyphenyl)methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine
SMILESCOc1ccc(CNc2nc(C(C)C)ns2)cc1F
InChIInChI=1S/C13H16FN3OS/c1-8(2)12-16-13(19-17-12)15-7-9-4-5-11(18-3)10(14)6-9/h4-6,8H,7H2,1-3H3,(H,15,16,17)
InChIKeyPRMHQTANUIAFJE-UHFFFAOYSA-N
XLogP3.42
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-methylphenyl)methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine
CID 65271290
N-[(3,4-dimethoxyphenyl)methyl]-3-propyl-1,2,4-thiadiazol-5-amine
CID 65270936
N-[(3-fluoro-4-methoxyphenyl)methyl]-2,2-dimethylpropan-1-amine
CID 61166828
N-[(3-fluoro-4-methoxyphenyl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine
CID 113405486
3-propan-2-yl-N-[[2-(trifluoromethoxy)phenyl]methyl]-1,2,4-thiadiazol-5-amine
CID 133359085
N-[[2-(difluoromethoxy)phenyl]methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine
CID 133370013
N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-methyl-1,2,4-thiadiazol-5-amine
CID 133318041
2,3,4-trifluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]aniline
CID 43090343
N-[(3-fluoro-4-methoxyphenyl)methyl]-3-methyl-1,2,4-oxadiazol-5-amine
CID 84592348
N-[(3-fluoro-4-methoxyphenyl)methyl]-4-methoxy-3-methylaniline
CID 61059639
5-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]pyridin-2-amine
CID 83308187
2-N-[(3-fluoro-4-methoxyphenyl)methyl]-6-methylpyridine-2,5-diamine
CID 115147662

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-4-methoxyphenyl)methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-[(3-fluoro-4-methoxyphenyl)methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine (CID 133335499) is N-[(3-fluoro-4-methoxyphenyl)methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-[(3-fluoro-4-methoxyphenyl)methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-[(3-fluoro-4-methoxyphenyl)methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine is COc1ccc(CNc2nc(C(C)C)ns2)cc1F.
What is the InChIKey of N-[(3-fluoro-4-methoxyphenyl)methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine?
The InChIKey is PRMHQTANUIAFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3OS/c1-8(2)12-16-13(19-17-12)15-7-9-4-5-11(18-3)10(14)6-9/h4-6,8H,7H2,1-3H3,(H,15,16,17).
What are the key properties of N-[(3-fluoro-4-methoxyphenyl)methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine?
N-[(3-fluoro-4-methoxyphenyl)methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine has a molecular weight of 281.36 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-4-methoxyphenyl)methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 133335499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).