N'-(4-tert-butylphenyl)-N-hydroxy-4-(4-methyl-1,2,5-thiadiazol-3-yl)piperazine-1-carboximidamide

C18H26N6OS — CID 89000093

IUPACN'-(4-tert-butylphenyl)-N-hydroxy-4-(4-methyl-1,2,5-thiadiazol-3-yl)piperazine-1-carboximidamide
SMILESCc1nsnc1N1CCN(/C(=N/c2ccc(C(C)(C)C)cc2)NO)CC1
InChIInChI=1S/C18H26N6OS/c1-13-16(22-26-21-13)23-9-11-24(12-10-23)17(20-25)19-15-7-5-14(6-8-15)18(2,3)4/h5-8,25H,9-12H2,1-4H3,(H,19,20)
InChIKeyWLNVVFBBZIFACC-UHFFFAOYSA-N
MW374.51 g/mol
LogP2.93
Rot. Bonds2

About N'-(4-tert-butylphenyl)-N-hydroxy-4-(4-methyl-1,2,5-thiadiazol-3-yl)piperazine-1-carboximidamide

N'-(4-tert-butylphenyl)-N-hydroxy-4-(4-methyl-1,2,5-thiadiazol-3-yl)piperazine-1-carboximidamide (PubChem CID 89000093) has the molecular formula C18H26N6OS and a molecular weight of 374.51 g/mol. Its IUPAC name is N'-(4-tert-butylphenyl)-N-hydroxy-4-(4-methyl-1,2,5-thiadiazol-3-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-(4-tert-butylphenyl)-N-hydroxy-4-(4-methyl-1,2,5-thiadiazol-3-yl)piperazine-1-carboximidamide
PubChem CID89000093
Molecular FormulaC18H26N6OS
Molecular Weight374.51 g/mol
Exact Mass374.19
IUPAC NameN'-(4-tert-butylphenyl)-N-hydroxy-4-(4-methyl-1,2,5-thiadiazol-3-yl)piperazine-1-carboximidamide
SMILESCc1nsnc1N1CCN(/C(=N/c2ccc(C(C)(C)C)cc2)NO)CC1
InChIInChI=1S/C18H26N6OS/c1-13-16(22-26-21-13)23-9-11-24(12-10-23)17(20-25)19-15-7-5-14(6-8-15)18(2,3)4/h5-8,25H,9-12H2,1-4H3,(H,19,20)
InChIKeyWLNVVFBBZIFACC-UHFFFAOYSA-N
XLogP2.93
TPSA76.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 52.93
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)-N-hydroxy-4-(4-methyl-1,2,5-thiadiazol-3-yl)piperazine-1-carboximidamide?
The IUPAC name of N'-(4-tert-butylphenyl)-N-hydroxy-4-(4-methyl-1,2,5-thiadiazol-3-yl)piperazine-1-carboximidamide (CID 89000093) is N'-(4-tert-butylphenyl)-N-hydroxy-4-(4-methyl-1,2,5-thiadiazol-3-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-(4-tert-butylphenyl)-N-hydroxy-4-(4-methyl-1,2,5-thiadiazol-3-yl)piperazine-1-carboximidamide?
The canonical SMILES for N'-(4-tert-butylphenyl)-N-hydroxy-4-(4-methyl-1,2,5-thiadiazol-3-yl)piperazine-1-carboximidamide is Cc1nsnc1N1CCN(/C(=N/c2ccc(C(C)(C)C)cc2)NO)CC1.
What is the InChIKey of N'-(4-tert-butylphenyl)-N-hydroxy-4-(4-methyl-1,2,5-thiadiazol-3-yl)piperazine-1-carboximidamide?
The InChIKey is WLNVVFBBZIFACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6OS/c1-13-16(22-26-21-13)23-9-11-24(12-10-23)17(20-25)19-15-7-5-14(6-8-15)18(2,3)4/h5-8,25H,9-12H2,1-4H3,(H,19,20).
What are the key properties of N'-(4-tert-butylphenyl)-N-hydroxy-4-(4-methyl-1,2,5-thiadiazol-3-yl)piperazine-1-carboximidamide?
N'-(4-tert-butylphenyl)-N-hydroxy-4-(4-methyl-1,2,5-thiadiazol-3-yl)piperazine-1-carboximidamide has a molecular weight of 374.51 g/mol, XLogP of 2.93, 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)-N-hydroxy-4-(4-methyl-1,2,5-thiadiazol-3-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 89000093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).