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

C8H13F3N4S — CID 114449514

IUPAC3-N-methyl-3-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butane-1,3-diamine
SMILESCC(CCN)N(C)c1nnc(C(F)(F)F)s1
InChIInChI=1S/C8H13F3N4S/c1-5(3-4-12)15(2)7-14-13-6(16-7)8(9,10)11/h5H,3-4,12H2,1-2H3
InChIKeyGSAJAURZOYIVRU-UHFFFAOYSA-N
MW254.28 g/mol
LogP1.73
Rot. Bonds4

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

3-N-methyl-3-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butane-1,3-diamine (PubChem CID 114449514) has the molecular formula C8H13F3N4S and a molecular weight of 254.28 g/mol. Its IUPAC name is 3-N-methyl-3-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butane-1,3-diamine.

Molecular Properties

Compound Name3-N-methyl-3-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butane-1,3-diamine
PubChem CID114449514
Molecular FormulaC8H13F3N4S
Molecular Weight254.28 g/mol
Exact Mass254.08
IUPAC Name3-N-methyl-3-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butane-1,3-diamine
SMILESCC(CCN)N(C)c1nnc(C(F)(F)F)s1
InChIInChI=1S/C8H13F3N4S/c1-5(3-4-12)15(2)7-14-13-6(16-7)8(9,10)11/h5H,3-4,12H2,1-2H3
InChIKeyGSAJAURZOYIVRU-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 3-N-methyl-3-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butane-1,3-diamine?
The IUPAC name of 3-N-methyl-3-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butane-1,3-diamine (CID 114449514) is 3-N-methyl-3-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butane-1,3-diamine.
What is the SMILES notation for 3-N-methyl-3-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butane-1,3-diamine?
The canonical SMILES for 3-N-methyl-3-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butane-1,3-diamine is CC(CCN)N(C)c1nnc(C(F)(F)F)s1.
What is the InChIKey of 3-N-methyl-3-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butane-1,3-diamine?
The InChIKey is GSAJAURZOYIVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N4S/c1-5(3-4-12)15(2)7-14-13-6(16-7)8(9,10)11/h5H,3-4,12H2,1-2H3.
What are the key properties of 3-N-methyl-3-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butane-1,3-diamine?
3-N-methyl-3-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-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 3-N-methyl-3-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butane-1,3-diamine is sourced from PubChem (CID 114449514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).