N'-(4-tert-butylphenyl)-4-(4-fluoro-1,2,5-thiadiazol-3-yl)-N-hydroxypiperazine-1-carboximidamide

C17H23FN6OS — CID 89006808

IUPACN'-(4-tert-butylphenyl)-4-(4-fluoro-1,2,5-thiadiazol-3-yl)-N-hydroxypiperazine-1-carboximidamide
SMILESCC(C)(C)c1ccc(/N=C(\NO)N2CCN(c3nsnc3F)CC2)cc1
InChIInChI=1S/C17H23FN6OS/c1-17(2,3)12-4-6-13(7-5-12)19-16(20-25)24-10-8-23(9-11-24)15-14(18)21-26-22-15/h4-7,25H,8-11H2,1-3H3,(H,19,20)
InChIKeyYGRXSQUXRFXJGO-UHFFFAOYSA-N
MW378.48 g/mol
LogP2.76
Rot. Bonds2

About N'-(4-tert-butylphenyl)-4-(4-fluoro-1,2,5-thiadiazol-3-yl)-N-hydroxypiperazine-1-carboximidamide

N'-(4-tert-butylphenyl)-4-(4-fluoro-1,2,5-thiadiazol-3-yl)-N-hydroxypiperazine-1-carboximidamide (PubChem CID 89006808) has the molecular formula C17H23FN6OS and a molecular weight of 378.48 g/mol. Its IUPAC name is N'-(4-tert-butylphenyl)-4-(4-fluoro-1,2,5-thiadiazol-3-yl)-N-hydroxypiperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-(4-tert-butylphenyl)-4-(4-fluoro-1,2,5-thiadiazol-3-yl)-N-hydroxypiperazine-1-carboximidamide
PubChem CID89006808
Molecular FormulaC17H23FN6OS
Molecular Weight378.48 g/mol
Exact Mass378.16
IUPAC NameN'-(4-tert-butylphenyl)-4-(4-fluoro-1,2,5-thiadiazol-3-yl)-N-hydroxypiperazine-1-carboximidamide
SMILESCC(C)(C)c1ccc(/N=C(\NO)N2CCN(c3nsnc3F)CC2)cc1
InChIInChI=1S/C17H23FN6OS/c1-17(2,3)12-4-6-13(7-5-12)19-16(20-25)24-10-8-23(9-11-24)15-14(18)21-26-22-15/h4-7,25H,8-11H2,1-3H3,(H,19,20)
InChIKeyYGRXSQUXRFXJGO-UHFFFAOYSA-N
XLogP2.76
TPSA76.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.76
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(4-tert-butylphenyl)-4-(4-fluoro-1,2,5-thiadiazol-3-yl)-N-hydroxypiperazine-1-carboximidamide?
The IUPAC name of N'-(4-tert-butylphenyl)-4-(4-fluoro-1,2,5-thiadiazol-3-yl)-N-hydroxypiperazine-1-carboximidamide (CID 89006808) is N'-(4-tert-butylphenyl)-4-(4-fluoro-1,2,5-thiadiazol-3-yl)-N-hydroxypiperazine-1-carboximidamide.
What is the SMILES notation for N'-(4-tert-butylphenyl)-4-(4-fluoro-1,2,5-thiadiazol-3-yl)-N-hydroxypiperazine-1-carboximidamide?
The canonical SMILES for N'-(4-tert-butylphenyl)-4-(4-fluoro-1,2,5-thiadiazol-3-yl)-N-hydroxypiperazine-1-carboximidamide is CC(C)(C)c1ccc(/N=C(\NO)N2CCN(c3nsnc3F)CC2)cc1.
What is the InChIKey of N'-(4-tert-butylphenyl)-4-(4-fluoro-1,2,5-thiadiazol-3-yl)-N-hydroxypiperazine-1-carboximidamide?
The InChIKey is YGRXSQUXRFXJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN6OS/c1-17(2,3)12-4-6-13(7-5-12)19-16(20-25)24-10-8-23(9-11-24)15-14(18)21-26-22-15/h4-7,25H,8-11H2,1-3H3,(H,19,20).
What are the key properties of N'-(4-tert-butylphenyl)-4-(4-fluoro-1,2,5-thiadiazol-3-yl)-N-hydroxypiperazine-1-carboximidamide?
N'-(4-tert-butylphenyl)-4-(4-fluoro-1,2,5-thiadiazol-3-yl)-N-hydroxypiperazine-1-carboximidamide has a molecular weight of 378.48 g/mol, XLogP of 2.76, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-tert-butylphenyl)-4-(4-fluoro-1,2,5-thiadiazol-3-yl)-N-hydroxypiperazine-1-carboximidamide is sourced from PubChem (CID 89006808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).