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

C8H13F3N4S — CID 107306255

IUPAC2-methyl-2-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-1,2-diamine
SMILESCCC(C)(CN)Nc1nc(C(F)(F)F)ns1
InChIInChI=1S/C8H13F3N4S/c1-3-7(2,4-12)14-6-13-5(15-16-6)8(9,10)11/h3-4,12H2,1-2H3,(H,13,14,15)
InChIKeyDWNLQSZDUIUGBU-UHFFFAOYSA-N
MW254.28 g/mol
LogP2.10
Rot. Bonds4

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

2-methyl-2-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-1,2-diamine (PubChem CID 107306255) has the molecular formula C8H13F3N4S and a molecular weight of 254.28 g/mol. Its IUPAC name is 2-methyl-2-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-1,2-diamine.

Molecular Properties

Compound Name2-methyl-2-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-1,2-diamine
PubChem CID107306255
Molecular FormulaC8H13F3N4S
Molecular Weight254.28 g/mol
Exact Mass254.08
IUPAC Name2-methyl-2-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-1,2-diamine
SMILESCCC(C)(CN)Nc1nc(C(F)(F)F)ns1
InChIInChI=1S/C8H13F3N4S/c1-3-7(2,4-12)14-6-13-5(15-16-6)8(9,10)11/h3-4,12H2,1-2H3,(H,13,14,15)
InChIKeyDWNLQSZDUIUGBU-UHFFFAOYSA-N
XLogP2.10
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-1,2-diamine?
The IUPAC name of 2-methyl-2-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-1,2-diamine (CID 107306255) is 2-methyl-2-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-1,2-diamine.
What is the SMILES notation for 2-methyl-2-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-1,2-diamine?
The canonical SMILES for 2-methyl-2-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-1,2-diamine is CCC(C)(CN)Nc1nc(C(F)(F)F)ns1.
What is the InChIKey of 2-methyl-2-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-1,2-diamine?
The InChIKey is DWNLQSZDUIUGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N4S/c1-3-7(2,4-12)14-6-13-5(15-16-6)8(9,10)11/h3-4,12H2,1-2H3,(H,13,14,15).
What are the key properties of 2-methyl-2-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-1,2-diamine?
2-methyl-2-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-1,2-diamine has a molecular weight of 254.28 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-1,2-diamine is sourced from PubChem (CID 107306255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).