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

C10H16F3N5OS — CID 104928290

IUPACN'-hydroxy-3-[2-methylpropyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanimidamide
SMILESCC(C)CN(CCC(N)=NO)c1nnc(C(F)(F)F)s1
InChIInChI=1S/C10H16F3N5OS/c1-6(2)5-18(4-3-7(14)17-19)9-16-15-8(20-9)10(11,12)13/h6,19H,3-5H2,1-2H3,(H2,14,17)
InChIKeyFUZJRRQBPWOOQQ-UHFFFAOYSA-N
MW311.33 g/mol
LogP2.16
Rot. Bonds6

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

N'-hydroxy-3-[2-methylpropyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanimidamide (PubChem CID 104928290) has the molecular formula C10H16F3N5OS and a molecular weight of 311.33 g/mol. Its IUPAC name is N'-hydroxy-3-[2-methylpropyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanimidamide.

Molecular Properties

Compound NameN'-hydroxy-3-[2-methylpropyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanimidamide
PubChem CID104928290
Molecular FormulaC10H16F3N5OS
Molecular Weight311.33 g/mol
Exact Mass311.10
IUPAC NameN'-hydroxy-3-[2-methylpropyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanimidamide
SMILESCC(C)CN(CCC(N)=NO)c1nnc(C(F)(F)F)s1
InChIInChI=1S/C10H16F3N5OS/c1-6(2)5-18(4-3-7(14)17-19)9-16-15-8(20-9)10(11,12)13/h6,19H,3-5H2,1-2H3,(H2,14,17)
InChIKeyFUZJRRQBPWOOQQ-UHFFFAOYSA-N
XLogP2.16
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-[2-methylpropyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanimidamide?
The IUPAC name of N'-hydroxy-3-[2-methylpropyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanimidamide (CID 104928290) is N'-hydroxy-3-[2-methylpropyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanimidamide.
What is the SMILES notation for N'-hydroxy-3-[2-methylpropyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanimidamide?
The canonical SMILES for N'-hydroxy-3-[2-methylpropyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanimidamide is CC(C)CN(CCC(N)=NO)c1nnc(C(F)(F)F)s1.
What is the InChIKey of N'-hydroxy-3-[2-methylpropyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanimidamide?
The InChIKey is FUZJRRQBPWOOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3N5OS/c1-6(2)5-18(4-3-7(14)17-19)9-16-15-8(20-9)10(11,12)13/h6,19H,3-5H2,1-2H3,(H2,14,17).
What are the key properties of N'-hydroxy-3-[2-methylpropyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanimidamide?
N'-hydroxy-3-[2-methylpropyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanimidamide has a molecular weight of 311.33 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-[2-methylpropyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanimidamide is sourced from PubChem (CID 104928290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).