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

C9H15F3N4S — CID 106166056

IUPAC3-methyl-3-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pentane-1,3-diamine
SMILESCCC(C)(CCN)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C9H15F3N4S/c1-3-8(2,4-5-13)14-7-16-15-6(17-7)9(10,11)12/h3-5,13H2,1-2H3,(H,14,16)
InChIKeyLOFMIVYVHHDQKE-UHFFFAOYSA-N
MW268.31 g/mol
LogP2.49
Rot. Bonds5

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

3-methyl-3-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pentane-1,3-diamine (PubChem CID 106166056) has the molecular formula C9H15F3N4S and a molecular weight of 268.31 g/mol. Its IUPAC name is 3-methyl-3-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pentane-1,3-diamine.

Molecular Properties

Compound Name3-methyl-3-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pentane-1,3-diamine
PubChem CID106166056
Molecular FormulaC9H15F3N4S
Molecular Weight268.31 g/mol
Exact Mass268.10
IUPAC Name3-methyl-3-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pentane-1,3-diamine
SMILESCCC(C)(CCN)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C9H15F3N4S/c1-3-8(2,4-5-13)14-7-16-15-6(17-7)9(10,11)12/h3-5,13H2,1-2H3,(H,14,16)
InChIKeyLOFMIVYVHHDQKE-UHFFFAOYSA-N
XLogP2.49
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-N,2-N,2-trimethyl-1-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine
CID 86800409
N-hexyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 21544995
N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pentane-1,5-diamine
CID 59230097
Piperidin-4-yl-(5-trifluoromethyl-[1,3,4]thiadiazol-2-yl)-amine
CID 59323569
N-(3-methylpentyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 89630345
N-(2-methylheptan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 137389790
N-(3-methyl-2-propan-2-ylbutyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 102914147
N-[(1-aminocyclobutyl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 103353895
5-methyl-N-(6,6,6-trifluorohexan-2-yl)-1,3,4-thiadiazol-2-amine
CID 103580488
N-(2-ethyl-2-methylsulfanylbutyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 104924523
N-(2-propylcyclopropyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 104924585
N-[(1-ethylcyclopropyl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 104924664

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pentane-1,3-diamine?
The IUPAC name of 3-methyl-3-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pentane-1,3-diamine (CID 106166056) is 3-methyl-3-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pentane-1,3-diamine.
What is the SMILES notation for 3-methyl-3-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pentane-1,3-diamine?
The canonical SMILES for 3-methyl-3-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pentane-1,3-diamine is CCC(C)(CCN)Nc1nnc(C(F)(F)F)s1.
What is the InChIKey of 3-methyl-3-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pentane-1,3-diamine?
The InChIKey is LOFMIVYVHHDQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N4S/c1-3-8(2,4-5-13)14-7-16-15-6(17-7)9(10,11)12/h3-5,13H2,1-2H3,(H,14,16).
What are the key properties of 3-methyl-3-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pentane-1,3-diamine?
3-methyl-3-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pentane-1,3-diamine has a molecular weight of 268.31 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pentane-1,3-diamine is sourced from PubChem (CID 106166056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).