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

C9H15F3N4S — CID 107304857

IUPAC1-N,1-N-dimethyl-3-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-1,3-diamine
SMILESCC(CCN(C)C)Nc1nc(C(F)(F)F)ns1
InChIInChI=1S/C9H15F3N4S/c1-6(4-5-16(2)3)13-8-14-7(15-17-8)9(10,11)12/h6H,4-5H2,1-3H3,(H,13,14,15)
InChIKeyZCGPSXHZGNLPIQ-UHFFFAOYSA-N
MW268.31 g/mol
LogP2.31
Rot. Bonds5

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

1-N,1-N-dimethyl-3-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-1,3-diamine (PubChem CID 107304857) has the molecular formula C9H15F3N4S and a molecular weight of 268.31 g/mol. Its IUPAC name is 1-N,1-N-dimethyl-3-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-1,3-diamine.

Molecular Properties

Compound Name1-N,1-N-dimethyl-3-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-1,3-diamine
PubChem CID107304857
Molecular FormulaC9H15F3N4S
Molecular Weight268.31 g/mol
Exact Mass268.10
IUPAC Name1-N,1-N-dimethyl-3-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-1,3-diamine
SMILESCC(CCN(C)C)Nc1nc(C(F)(F)F)ns1
InChIInChI=1S/C9H15F3N4S/c1-6(4-5-16(2)3)13-8-14-7(15-17-8)9(10,11)12/h6H,4-5H2,1-3H3,(H,13,14,15)
InChIKeyZCGPSXHZGNLPIQ-UHFFFAOYSA-N
XLogP2.31
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-N,1-N-dimethyl-3-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-1,3-diamine?
The IUPAC name of 1-N,1-N-dimethyl-3-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-1,3-diamine (CID 107304857) is 1-N,1-N-dimethyl-3-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-1,3-diamine.
What is the SMILES notation for 1-N,1-N-dimethyl-3-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-1,3-diamine?
The canonical SMILES for 1-N,1-N-dimethyl-3-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-1,3-diamine is CC(CCN(C)C)Nc1nc(C(F)(F)F)ns1.
What is the InChIKey of 1-N,1-N-dimethyl-3-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-1,3-diamine?
The InChIKey is ZCGPSXHZGNLPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N4S/c1-6(4-5-16(2)3)13-8-14-7(15-17-8)9(10,11)12/h6H,4-5H2,1-3H3,(H,13,14,15).
What are the key properties of 1-N,1-N-dimethyl-3-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-1,3-diamine?
1-N,1-N-dimethyl-3-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-1,3-diamine has a molecular weight of 268.31 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N-dimethyl-3-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]butane-1,3-diamine is sourced from PubChem (CID 107304857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).