N-butyl-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine

C12H19F3N4S — CID 106620374

IUPACN-butyl-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESCCCCN(CC1CCCN1)c1nnc(C(F)(F)F)s1
InChIInChI=1S/C12H19F3N4S/c1-2-3-7-19(8-9-5-4-6-16-9)11-18-17-10(20-11)12(13,14)15/h9,16H,2-8H2,1H3
InChIKeyWZQITOKUZOQUGA-UHFFFAOYSA-N
MW308.37 g/mol
LogP2.92
Rot. Bonds6

About N-butyl-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine

N-butyl-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 106620374) has the molecular formula C12H19F3N4S and a molecular weight of 308.37 g/mol. Its IUPAC name is N-butyl-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-butyl-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
PubChem CID106620374
Molecular FormulaC12H19F3N4S
Molecular Weight308.37 g/mol
Exact Mass308.13
IUPAC NameN-butyl-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESCCCCN(CC1CCCN1)c1nnc(C(F)(F)F)s1
InChIInChI=1S/C12H19F3N4S/c1-2-3-7-19(8-9-5-4-6-16-9)11-18-17-10(20-11)12(13,14)15/h9,16H,2-8H2,1H3
InChIKeyWZQITOKUZOQUGA-UHFFFAOYSA-N
XLogP2.92
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

CID 21405901
CID 21405901
CID 21405906
CID 21405906
CID 21405907
CID 21405907
CID 21405928
CID 21405928
CID 21405931
CID 21405931
CID 21405969
CID 21405969
CID 59323568
CID 59323568
CID 68122038
CID 68122038
CID 117630311
CID 117630311
CID 166810497
CID 166810497
CID 80606785
CID 80606785
CID 80606894
CID 80606894

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-butyl-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (CID 106620374) is N-butyl-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-butyl-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-butyl-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is CCCCN(CC1CCCN1)c1nnc(C(F)(F)F)s1.
What is the InChIKey of N-butyl-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is WZQITOKUZOQUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N4S/c1-2-3-7-19(8-9-5-4-6-16-9)11-18-17-10(20-11)12(13,14)15/h9,16H,2-8H2,1H3.
What are the key properties of N-butyl-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
N-butyl-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 308.37 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 106620374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).