N'-cyclobutyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]ethane-1,2-diamine

C9H13F3N4S — CID 102874842

IUPACN'-cyclobutyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]ethane-1,2-diamine
SMILESNCCN(c1nnc(C(F)(F)F)s1)C1CCC1
InChIInChI=1S/C9H13F3N4S/c10-9(11,12)7-14-15-8(17-7)16(5-4-13)6-2-1-3-6/h6H,1-5,13H2
InChIKeyQBPYYRVHPSOWHG-UHFFFAOYSA-N
MW266.29 g/mol
LogP1.87
Rot. Bonds4

About N'-cyclobutyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]ethane-1,2-diamine

N'-cyclobutyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]ethane-1,2-diamine (PubChem CID 102874842) has the molecular formula C9H13F3N4S and a molecular weight of 266.29 g/mol. Its IUPAC name is N'-cyclobutyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-cyclobutyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]ethane-1,2-diamine
PubChem CID102874842
Molecular FormulaC9H13F3N4S
Molecular Weight266.29 g/mol
Exact Mass266.08
IUPAC NameN'-cyclobutyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]ethane-1,2-diamine
SMILESNCCN(c1nnc(C(F)(F)F)s1)C1CCC1
InChIInChI=1S/C9H13F3N4S/c10-9(11,12)7-14-15-8(17-7)16(5-4-13)6-2-1-3-6/h6H,1-5,13H2
InChIKeyQBPYYRVHPSOWHG-UHFFFAOYSA-N
XLogP1.87
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N'-cyclobutyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]ethane-1,2-diamine?
The IUPAC name of N'-cyclobutyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]ethane-1,2-diamine (CID 102874842) is N'-cyclobutyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]ethane-1,2-diamine.
What is the SMILES notation for N'-cyclobutyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]ethane-1,2-diamine?
The canonical SMILES for N'-cyclobutyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]ethane-1,2-diamine is NCCN(c1nnc(C(F)(F)F)s1)C1CCC1.
What is the InChIKey of N'-cyclobutyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]ethane-1,2-diamine?
The InChIKey is QBPYYRVHPSOWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4S/c10-9(11,12)7-14-15-8(17-7)16(5-4-13)6-2-1-3-6/h6H,1-5,13H2.
What are the key properties of N'-cyclobutyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]ethane-1,2-diamine?
N'-cyclobutyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]ethane-1,2-diamine has a molecular weight of 266.29 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-cyclobutyl-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]ethane-1,2-diamine is sourced from PubChem (CID 102874842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).