3-[2-methylpropyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanimidamide

C10H16F3N5S — CID 107304627

IUPAC3-[2-methylpropyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanimidamide
SMILES[H]/N=C(\N)CCN(CC(C)C)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C10H16F3N5S/c1-6(2)5-18(4-3-7(14)15)9-16-8(17-19-9)10(11,12)13/h6H,3-5H2,1-2H3,(H3,14,15)
InChIKeyMVPUVMDULDCIGI-UHFFFAOYSA-N
MW295.33 g/mol
LogP2.35
Rot. Bonds6

About 3-[2-methylpropyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanimidamide

3-[2-methylpropyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanimidamide (PubChem CID 107304627) has the molecular formula C10H16F3N5S and a molecular weight of 295.33 g/mol. Its IUPAC name is 3-[2-methylpropyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanimidamide.

Molecular Properties

Compound Name3-[2-methylpropyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanimidamide
PubChem CID107304627
Molecular FormulaC10H16F3N5S
Molecular Weight295.33 g/mol
Exact Mass295.11
IUPAC Name3-[2-methylpropyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanimidamide
SMILES[H]/N=C(\N)CCN(CC(C)C)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C10H16F3N5S/c1-6(2)5-18(4-3-7(14)15)9-16-8(17-19-9)10(11,12)13/h6H,3-5H2,1-2H3,(H3,14,15)
InChIKeyMVPUVMDULDCIGI-UHFFFAOYSA-N
XLogP2.35
TPSA78.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-N-[[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]methyl]-1,2,4-thiadiazol-5-amine
CID 164642026
3-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2,4-thiadiazol-5-amine
CID 65267507
N-(2-methylpropyl)-3-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine
CID 65267701
3-propan-2-yl-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine
CID 65271025
3-tert-butyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2,4-thiadiazol-5-amine
CID 65271052
3-propan-2-yl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2,4-thiadiazol-5-amine
CID 65271108
3-cyclopropyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2,4-thiadiazol-5-amine
CID 65271109
3-propyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2,4-thiadiazol-5-amine
CID 65271165
3-ethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2,4-thiadiazol-5-amine
CID 65271166
3-propan-2-yl-N-(3,3,3-trifluoropropyl)-1,2,4-thiadiazol-5-amine
CID 65274381
N-(2,2-difluoroethyl)-3-propan-2-yl-1,2,4-thiadiazol-5-amine
CID 79838861
3-propan-2-yl-N-(4,4,4-trifluorobutyl)-1,2,4-thiadiazol-5-amine
CID 79840088

Frequently Asked Questions

What is the IUPAC name of 3-[2-methylpropyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanimidamide?
The IUPAC name of 3-[2-methylpropyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanimidamide (CID 107304627) is 3-[2-methylpropyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanimidamide.
What is the SMILES notation for 3-[2-methylpropyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanimidamide?
The canonical SMILES for 3-[2-methylpropyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanimidamide is [H]/N=C(\N)CCN(CC(C)C)c1nc(C(F)(F)F)ns1.
What is the InChIKey of 3-[2-methylpropyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanimidamide?
The InChIKey is MVPUVMDULDCIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3N5S/c1-6(2)5-18(4-3-7(14)15)9-16-8(17-19-9)10(11,12)13/h6H,3-5H2,1-2H3,(H3,14,15).
What are the key properties of 3-[2-methylpropyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanimidamide?
3-[2-methylpropyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanimidamide has a molecular weight of 295.33 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methylpropyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanimidamide is sourced from PubChem (CID 107304627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).