5-methyl-N-(4,4,4-trifluorobutyl)-1,3,4-thiadiazol-2-amine

C7H10F3N3S — CID 79040377

IUPAC5-methyl-N-(4,4,4-trifluorobutyl)-1,3,4-thiadiazol-2-amine
SMILESCc1nnc(NCCCC(F)(F)F)s1
InChIInChI=1S/C7H10F3N3S/c1-5-12-13-6(14-5)11-4-2-3-7(8,9)10/h2-4H2,1H3,(H,11,13)
InChIKeyITWBVVNAGVADRB-UHFFFAOYSA-N
MW225.24 g/mol
LogP2.60
Rot. Bonds4

About 5-methyl-N-(4,4,4-trifluorobutyl)-1,3,4-thiadiazol-2-amine

5-methyl-N-(4,4,4-trifluorobutyl)-1,3,4-thiadiazol-2-amine (PubChem CID 79040377) has the molecular formula C7H10F3N3S and a molecular weight of 225.24 g/mol. Its IUPAC name is 5-methyl-N-(4,4,4-trifluorobutyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-methyl-N-(4,4,4-trifluorobutyl)-1,3,4-thiadiazol-2-amine
PubChem CID79040377
Molecular FormulaC7H10F3N3S
Molecular Weight225.24 g/mol
Exact Mass225.05
IUPAC Name5-methyl-N-(4,4,4-trifluorobutyl)-1,3,4-thiadiazol-2-amine
SMILESCc1nnc(NCCCC(F)(F)F)s1
InChIInChI=1S/C7H10F3N3S/c1-5-12-13-6(14-5)11-4-2-3-7(8,9)10/h2-4H2,1H3,(H,11,13)
InChIKeyITWBVVNAGVADRB-UHFFFAOYSA-N
XLogP2.60
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-Methyl-N-(propan-2-yl)-1,3,4-thiadiazol-2-amine
CID 544670
N-(5-Methyl-1,3,4-thiadiazol-2-YL)-N-neopentylamine
CID 2798093
N-ethyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 13229757
N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine
CID 20567422
N-hexyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 21544995
N-propyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 21545013
N-butyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 21545056
N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pentane-1,5-diamine
CID 59230097
N-propan-2-yl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 82105764
N-(3-methylpentyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 89630345
ethane;N-methyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 167491391
5-methyl-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine
CID 65209492

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-(4,4,4-trifluorobutyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-methyl-N-(4,4,4-trifluorobutyl)-1,3,4-thiadiazol-2-amine (CID 79040377) is 5-methyl-N-(4,4,4-trifluorobutyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-methyl-N-(4,4,4-trifluorobutyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-methyl-N-(4,4,4-trifluorobutyl)-1,3,4-thiadiazol-2-amine is Cc1nnc(NCCCC(F)(F)F)s1.
What is the InChIKey of 5-methyl-N-(4,4,4-trifluorobutyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is ITWBVVNAGVADRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3N3S/c1-5-12-13-6(14-5)11-4-2-3-7(8,9)10/h2-4H2,1H3,(H,11,13).
What are the key properties of 5-methyl-N-(4,4,4-trifluorobutyl)-1,3,4-thiadiazol-2-amine?
5-methyl-N-(4,4,4-trifluorobutyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 225.24 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-(4,4,4-trifluorobutyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 79040377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).