N-[1-[5-(2,6-difluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine

C14H17F2N3S — CID 82818389

IUPACN-[1-[5-(2,6-difluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine
SMILESCCCNC(C)c1nnc(-c2c(F)ccc(C)c2F)s1
InChIInChI=1S/C14H17F2N3S/c1-4-7-17-9(3)13-18-19-14(20-13)11-10(15)6-5-8(2)12(11)16/h5-6,9,17H,4,7H2,1-3H3
InChIKeyCBEFMRAYEQNOCT-UHFFFAOYSA-N
MW297.37 g/mol
LogP3.85
Rot. Bonds5

About N-[1-[5-(2,6-difluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine

N-[1-[5-(2,6-difluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine (PubChem CID 82818389) has the molecular formula C14H17F2N3S and a molecular weight of 297.37 g/mol. Its IUPAC name is N-[1-[5-(2,6-difluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-[5-(2,6-difluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine
PubChem CID82818389
Molecular FormulaC14H17F2N3S
Molecular Weight297.37 g/mol
Exact Mass297.11
IUPAC NameN-[1-[5-(2,6-difluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine
SMILESCCCNC(C)c1nnc(-c2c(F)ccc(C)c2F)s1
InChIInChI=1S/C14H17F2N3S/c1-4-7-17-9(3)13-18-19-14(20-13)11-10(15)6-5-8(2)12(11)16/h5-6,9,17H,4,7H2,1-3H3
InChIKeyCBEFMRAYEQNOCT-UHFFFAOYSA-N
XLogP3.85
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.37
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[1-[5-(2,6-difluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine with MolForge

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Related Compounds

1-[5-(2,6-difluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine
CID 82818224
2-(1-chloroethyl)-5-(2,6-difluoro-3-methylphenyl)-1,3,4-thiadiazole
CID 82819191
N-[1-[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine
CID 82879484
1-[5-(2,6-difluoro-3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylethanamine
CID 79759449
N-[1-[5-(3-bromo-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine
CID 107954758
N-[1-[5-(3-bromo-4-methylphenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine
CID 81488183
N-[1-[5-(3-chloro-5-methylphenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine
CID 81324177
N-ethyl-1-[5-(4-fluoro-2-methylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine
CID 113400418
2-[5-(2,6-difluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine
CID 82818703
N-[1-[5-(2,5-dichlorothiophen-3-yl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine
CID 114021897
N-[1-[5-(5-bromothiophen-3-yl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine
CID 107966972
N-[1-[1-(2,6-difluoro-3-methylphenyl)-5-methyltriazol-4-yl]ethyl]propan-1-amine
CID 82802534

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-(2,6-difluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine?
The IUPAC name of N-[1-[5-(2,6-difluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine (CID 82818389) is N-[1-[5-(2,6-difluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine.
What is the SMILES notation for N-[1-[5-(2,6-difluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine?
The canonical SMILES for N-[1-[5-(2,6-difluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine is CCCNC(C)c1nnc(-c2c(F)ccc(C)c2F)s1.
What is the InChIKey of N-[1-[5-(2,6-difluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine?
The InChIKey is CBEFMRAYEQNOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N3S/c1-4-7-17-9(3)13-18-19-14(20-13)11-10(15)6-5-8(2)12(11)16/h5-6,9,17H,4,7H2,1-3H3.
What are the key properties of N-[1-[5-(2,6-difluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine?
N-[1-[5-(2,6-difluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine has a molecular weight of 297.37 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-(2,6-difluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine is sourced from PubChem (CID 82818389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).