N-tert-butyl-2,2-bis(3,5-dimethylpyrazol-1-yl)ethanethioamide

C16H25N5S — CID 101418794

IUPACN-tert-butyl-2,2-bis(3,5-dimethylpyrazol-1-yl)ethanethioamide
SMILESCc1cc(C)n(C(C(=S)NC(C)(C)C)n2nc(C)cc2C)n1
InChIInChI=1S/C16H25N5S/c1-10-8-12(3)20(18-10)15(14(22)17-16(5,6)7)21-13(4)9-11(2)19-21/h8-9,15H,1-7H3,(H,17,22)
InChIKeyARSKTOKPPODRPH-UHFFFAOYSA-N
MW319.48 g/mol
LogP3.08
Rot. Bonds3

About N-tert-butyl-2,2-bis(3,5-dimethylpyrazol-1-yl)ethanethioamide

N-tert-butyl-2,2-bis(3,5-dimethylpyrazol-1-yl)ethanethioamide (PubChem CID 101418794) has the molecular formula C16H25N5S and a molecular weight of 319.48 g/mol. Its IUPAC name is N-tert-butyl-2,2-bis(3,5-dimethylpyrazol-1-yl)ethanethioamide.

Molecular Properties

Compound NameN-tert-butyl-2,2-bis(3,5-dimethylpyrazol-1-yl)ethanethioamide
PubChem CID101418794
Molecular FormulaC16H25N5S
Molecular Weight319.48 g/mol
Exact Mass319.18
IUPAC NameN-tert-butyl-2,2-bis(3,5-dimethylpyrazol-1-yl)ethanethioamide
SMILESCc1cc(C)n(C(C(=S)NC(C)(C)C)n2nc(C)cc2C)n1
InChIInChI=1S/C16H25N5S/c1-10-8-12(3)20(18-10)15(14(22)17-16(5,6)7)21-13(4)9-11(2)19-21/h8-9,15H,1-7H3,(H,17,22)
InChIKeyARSKTOKPPODRPH-UHFFFAOYSA-N
XLogP3.08
TPSA47.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.48
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2,2-bis(3,5-dimethylpyrazol-1-yl)ethanethioamide?
The IUPAC name of N-tert-butyl-2,2-bis(3,5-dimethylpyrazol-1-yl)ethanethioamide (CID 101418794) is N-tert-butyl-2,2-bis(3,5-dimethylpyrazol-1-yl)ethanethioamide.
What is the SMILES notation for N-tert-butyl-2,2-bis(3,5-dimethylpyrazol-1-yl)ethanethioamide?
The canonical SMILES for N-tert-butyl-2,2-bis(3,5-dimethylpyrazol-1-yl)ethanethioamide is Cc1cc(C)n(C(C(=S)NC(C)(C)C)n2nc(C)cc2C)n1.
What is the InChIKey of N-tert-butyl-2,2-bis(3,5-dimethylpyrazol-1-yl)ethanethioamide?
The InChIKey is ARSKTOKPPODRPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5S/c1-10-8-12(3)20(18-10)15(14(22)17-16(5,6)7)21-13(4)9-11(2)19-21/h8-9,15H,1-7H3,(H,17,22).
What are the key properties of N-tert-butyl-2,2-bis(3,5-dimethylpyrazol-1-yl)ethanethioamide?
N-tert-butyl-2,2-bis(3,5-dimethylpyrazol-1-yl)ethanethioamide has a molecular weight of 319.48 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2,2-bis(3,5-dimethylpyrazol-1-yl)ethanethioamide is sourced from PubChem (CID 101418794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).