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

C8H13F3N4S — CID 107306294

IUPAC1-N-methyl-1-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-1,3-diamine
SMILESCC(N)CCN(C)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C8H13F3N4S/c1-5(12)3-4-15(2)7-13-6(14-16-7)8(9,10)11/h5H,3-4,12H2,1-2H3
InChIKeyYBKBCHOHTDIRFM-UHFFFAOYSA-N
MW254.28 g/mol
LogP1.73
Rot. Bonds4

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

1-N-methyl-1-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-1,3-diamine (PubChem CID 107306294) has the molecular formula C8H13F3N4S and a molecular weight of 254.28 g/mol. Its IUPAC name is 1-N-methyl-1-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-1,3-diamine.

Molecular Properties

Compound Name1-N-methyl-1-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-1,3-diamine
PubChem CID107306294
Molecular FormulaC8H13F3N4S
Molecular Weight254.28 g/mol
Exact Mass254.08
IUPAC Name1-N-methyl-1-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-1,3-diamine
SMILESCC(N)CCN(C)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C8H13F3N4S/c1-5(12)3-4-15(2)7-13-6(14-16-7)8(9,10)11/h5H,3-4,12H2,1-2H3
InChIKeyYBKBCHOHTDIRFM-UHFFFAOYSA-N
XLogP1.73
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-1-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-1,3-diamine?
The IUPAC name of 1-N-methyl-1-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-1,3-diamine (CID 107306294) is 1-N-methyl-1-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-1,3-diamine.
What is the SMILES notation for 1-N-methyl-1-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-1,3-diamine?
The canonical SMILES for 1-N-methyl-1-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-1,3-diamine is CC(N)CCN(C)c1nc(C(F)(F)F)ns1.
What is the InChIKey of 1-N-methyl-1-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-1,3-diamine?
The InChIKey is YBKBCHOHTDIRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N4S/c1-5(12)3-4-15(2)7-13-6(14-16-7)8(9,10)11/h5H,3-4,12H2,1-2H3.
What are the key properties of 1-N-methyl-1-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-1,3-diamine?
1-N-methyl-1-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-1,3-diamine has a molecular weight of 254.28 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methyl-1-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-1,3-diamine is sourced from PubChem (CID 107306294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).