N-[2-[5-(4-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]cyclopropanamine

C13H13ClFN3S — CID 107995167

IUPACN-[2-[5-(4-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]cyclopropanamine
SMILESFc1cc(-c2nnc(CCNC3CC3)s2)ccc1Cl
InChIInChI=1S/C13H13ClFN3S/c14-10-4-1-8(7-11(10)15)13-18-17-12(19-13)5-6-16-9-2-3-9/h1,4,7,9,16H,2-3,5-6H2
InChIKeyFDVLYDMNZBPREB-UHFFFAOYSA-N
MW297.79 g/mol
LogP3.29
Rot. Bonds5

About N-[2-[5-(4-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]cyclopropanamine

N-[2-[5-(4-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]cyclopropanamine (PubChem CID 107995167) has the molecular formula C13H13ClFN3S and a molecular weight of 297.79 g/mol. Its IUPAC name is N-[2-[5-(4-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]cyclopropanamine.

Molecular Properties

Compound NameN-[2-[5-(4-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]cyclopropanamine
PubChem CID107995167
Molecular FormulaC13H13ClFN3S
Molecular Weight297.79 g/mol
Exact Mass297.05
IUPAC NameN-[2-[5-(4-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]cyclopropanamine
SMILESFc1cc(-c2nnc(CCNC3CC3)s2)ccc1Cl
InChIInChI=1S/C13H13ClFN3S/c14-10-4-1-8(7-11(10)15)13-18-17-12(19-13)5-6-16-9-2-3-9/h1,4,7,9,16H,2-3,5-6H2
InChIKeyFDVLYDMNZBPREB-UHFFFAOYSA-N
XLogP3.29
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine
CID 82878882
4-[5-[3-(cyclopropylamino)propyl]-1,3,4-thiadiazol-2-yl]benzene-1,2-diol
CID 136885721
N-[3-[5-(4-methylsulfanylphenyl)-1,3,4-thiadiazol-2-yl]propyl]cyclopropanamine
CID 79206259
5-[5-[3-(cyclopropylamino)propyl]-1,3,4-thiadiazol-2-yl]benzene-1,3-diol
CID 107707177
N-[3-[5-(5-fluoro-3-pyridinyl)-1,3,4-thiadiazol-2-yl]propyl]cyclopropanamine
CID 104786721
N-[[5-(4-chloro-3-fluorophenyl)furan-2-yl]methyl]cyclopropanamine
CID 54955493
2-[5-(4-chloro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine
CID 82360112
N-[3-[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-2-amine
CID 82877115
2-[5-(3-bromo-4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylethanamine
CID 114025394
N-[2-(3-chloro-4-fluorophenyl)ethyl]cyclopropanamine
CID 80503769
1-[5-(4-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-methylpropan-1-amine
CID 114025397
2-[5-(3-chloro-4-iodophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylethanamine
CID 103213370

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-(4-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]cyclopropanamine?
The IUPAC name of N-[2-[5-(4-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]cyclopropanamine (CID 107995167) is N-[2-[5-(4-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]cyclopropanamine.
What is the SMILES notation for N-[2-[5-(4-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]cyclopropanamine?
The canonical SMILES for N-[2-[5-(4-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]cyclopropanamine is Fc1cc(-c2nnc(CCNC3CC3)s2)ccc1Cl.
What is the InChIKey of N-[2-[5-(4-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]cyclopropanamine?
The InChIKey is FDVLYDMNZBPREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFN3S/c14-10-4-1-8(7-11(10)15)13-18-17-12(19-13)5-6-16-9-2-3-9/h1,4,7,9,16H,2-3,5-6H2.
What are the key properties of N-[2-[5-(4-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]cyclopropanamine?
N-[2-[5-(4-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]cyclopropanamine has a molecular weight of 297.79 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-(4-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]cyclopropanamine is sourced from PubChem (CID 107995167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).