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

C9H15F3N4S — CID 107206963

IUPACN'-methyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pentane-1,5-diamine
SMILESCN(CCCCCN)c1nnc(C(F)(F)F)s1
InChIInChI=1S/C9H15F3N4S/c1-16(6-4-2-3-5-13)8-15-14-7(17-8)9(10,11)12/h2-6,13H2,1H3
InChIKeyOPUZWQIDPJOCCD-UHFFFAOYSA-N
MW268.31 g/mol
LogP2.12
Rot. Bonds6

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

N'-methyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pentane-1,5-diamine (PubChem CID 107206963) has the molecular formula C9H15F3N4S and a molecular weight of 268.31 g/mol. Its IUPAC name is N'-methyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pentane-1,5-diamine.

Molecular Properties

Compound NameN'-methyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pentane-1,5-diamine
PubChem CID107206963
Molecular FormulaC9H15F3N4S
Molecular Weight268.31 g/mol
Exact Mass268.10
IUPAC NameN'-methyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pentane-1,5-diamine
SMILESCN(CCCCCN)c1nnc(C(F)(F)F)s1
InChIInChI=1S/C9H15F3N4S/c1-16(6-4-2-3-5-13)8-15-14-7(17-8)9(10,11)12/h2-6,13H2,1H3
InChIKeyOPUZWQIDPJOCCD-UHFFFAOYSA-N
XLogP2.12
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-methyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pentane-1,5-diamine?
The IUPAC name of N'-methyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pentane-1,5-diamine (CID 107206963) is N'-methyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pentane-1,5-diamine.
What is the SMILES notation for N'-methyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pentane-1,5-diamine?
The canonical SMILES for N'-methyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pentane-1,5-diamine is CN(CCCCCN)c1nnc(C(F)(F)F)s1.
What is the InChIKey of N'-methyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pentane-1,5-diamine?
The InChIKey is OPUZWQIDPJOCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N4S/c1-16(6-4-2-3-5-13)8-15-14-7(17-8)9(10,11)12/h2-6,13H2,1H3.
What are the key properties of N'-methyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pentane-1,5-diamine?
N'-methyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pentane-1,5-diamine has a molecular weight of 268.31 g/mol, XLogP of 2.12, 6 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]pentane-1,5-diamine is sourced from PubChem (CID 107206963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).