N-(3-methyl-2-propan-2-ylbutyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine

C11H18F3N3S — CID 102914147

IUPACN-(3-methyl-2-propan-2-ylbutyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESCC(C)C(CNc1nnc(C(F)(F)F)s1)C(C)C
InChIInChI=1S/C11H18F3N3S/c1-6(2)8(7(3)4)5-15-10-17-16-9(18-10)11(12,13)14/h6-8H,5H2,1-4H3,(H,15,17)
InChIKeyOBCAAXNJPDFLOE-UHFFFAOYSA-N
MW281.35 g/mol
LogP3.90
Rot. Bonds5

About N-(3-methyl-2-propan-2-ylbutyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine

N-(3-methyl-2-propan-2-ylbutyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 102914147) has the molecular formula C11H18F3N3S and a molecular weight of 281.35 g/mol. Its IUPAC name is N-(3-methyl-2-propan-2-ylbutyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(3-methyl-2-propan-2-ylbutyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
PubChem CID102914147
Molecular FormulaC11H18F3N3S
Molecular Weight281.35 g/mol
Exact Mass281.12
IUPAC NameN-(3-methyl-2-propan-2-ylbutyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESCC(C)C(CNc1nnc(C(F)(F)F)s1)C(C)C
InChIInChI=1S/C11H18F3N3S/c1-6(2)8(7(3)4)5-15-10-17-16-9(18-10)11(12,13)14/h6-8H,5H2,1-4H3,(H,15,17)
InChIKeyOBCAAXNJPDFLOE-UHFFFAOYSA-N
XLogP3.90
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-hexyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 21544995
N-propyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 21545013
N-butyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 21545056
N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pentane-1,5-diamine
CID 59230097
N-(3-methylpentyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 89630345
5-methyl-N-(4,4,4-trifluorobutyl)-1,3,4-thiadiazol-2-amine
CID 79040377
N-propyl-5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,3,4-thiadiazol-2-amine
CID 80608339
N-ethyl-5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,3,4-thiadiazol-2-amine
CID 80608520
N-propyl-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3,4-thiadiazol-2-amine
CID 80608701
N-ethyl-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3,4-thiadiazol-2-amine
CID 80608874
5-(trifluoromethyl)-N-(2,2,3-trimethylbutyl)-1,3,4-thiadiazol-2-amine
CID 102609063
5-methyl-N-[3-(trifluoromethyl)cyclohexyl]-1,3,4-thiadiazol-2-amine
CID 103731084

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-2-propan-2-ylbutyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(3-methyl-2-propan-2-ylbutyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (CID 102914147) is N-(3-methyl-2-propan-2-ylbutyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(3-methyl-2-propan-2-ylbutyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(3-methyl-2-propan-2-ylbutyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is CC(C)C(CNc1nnc(C(F)(F)F)s1)C(C)C.
What is the InChIKey of N-(3-methyl-2-propan-2-ylbutyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is OBCAAXNJPDFLOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N3S/c1-6(2)8(7(3)4)5-15-10-17-16-9(18-10)11(12,13)14/h6-8H,5H2,1-4H3,(H,15,17).
What are the key properties of N-(3-methyl-2-propan-2-ylbutyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
N-(3-methyl-2-propan-2-ylbutyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 281.35 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-2-propan-2-ylbutyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 102914147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).