N'-methyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine

C7H11F3N4S — CID 114449479

IUPACN'-methyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine
SMILESCN(CCCN)c1nnc(C(F)(F)F)s1
InChIInChI=1S/C7H11F3N4S/c1-14(4-2-3-11)6-13-12-5(15-6)7(8,9)10/h2-4,11H2,1H3
InChIKeySKJFGKZKLCKZLP-UHFFFAOYSA-N
MW240.25 g/mol
LogP1.34
Rot. Bonds4

About N'-methyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine

N'-methyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine (PubChem CID 114449479) has the molecular formula C7H11F3N4S and a molecular weight of 240.25 g/mol. Its IUPAC name is N'-methyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-methyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine
PubChem CID114449479
Molecular FormulaC7H11F3N4S
Molecular Weight240.25 g/mol
Exact Mass240.07
IUPAC NameN'-methyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine
SMILESCN(CCCN)c1nnc(C(F)(F)F)s1
InChIInChI=1S/C7H11F3N4S/c1-14(4-2-3-11)6-13-12-5(15-6)7(8,9)10/h2-4,11H2,1H3
InChIKeySKJFGKZKLCKZLP-UHFFFAOYSA-N
XLogP1.34
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N'-methyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine?
The IUPAC name of N'-methyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine (CID 114449479) is N'-methyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine.
What is the SMILES notation for N'-methyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine?
The canonical SMILES for N'-methyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine is CN(CCCN)c1nnc(C(F)(F)F)s1.
What is the InChIKey of N'-methyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine?
The InChIKey is SKJFGKZKLCKZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3N4S/c1-14(4-2-3-11)6-13-12-5(15-6)7(8,9)10/h2-4,11H2,1H3.
What are the key properties of N'-methyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine?
N'-methyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine has a molecular weight of 240.25 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine is sourced from PubChem (CID 114449479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).