1-tert-butyl-3-methyl-6-phenylpyrazolo[5,4-d][1,3]thiazine-4-thione

C16H17N3S2 — CID 10903162

IUPAC1-tert-butyl-3-methyl-6-phenylpyrazolo[5,4-d][1,3]thiazine-4-thione
SMILESCc1nn(C(C)(C)C)c2nc(-c3ccccc3)sc(=S)c12
InChIInChI=1S/C16H17N3S2/c1-10-12-13(19(18-10)16(2,3)4)17-14(21-15(12)20)11-8-6-5-7-9-11/h5-9H,1-4H3
InChIKeyHCCAZVMDTMRQFP-UHFFFAOYSA-N
MW315.47 g/mol
LogP4.95
Rot. Bonds1

About 1-tert-butyl-3-methyl-6-phenylpyrazolo[5,4-d][1,3]thiazine-4-thione

1-tert-butyl-3-methyl-6-phenylpyrazolo[5,4-d][1,3]thiazine-4-thione (PubChem CID 10903162) has the molecular formula C16H17N3S2 and a molecular weight of 315.47 g/mol. Its IUPAC name is 1-tert-butyl-3-methyl-6-phenylpyrazolo[5,4-d][1,3]thiazine-4-thione.

Molecular Properties

Compound Name1-tert-butyl-3-methyl-6-phenylpyrazolo[5,4-d][1,3]thiazine-4-thione
PubChem CID10903162
Molecular FormulaC16H17N3S2
Molecular Weight315.47 g/mol
Exact Mass315.09
IUPAC Name1-tert-butyl-3-methyl-6-phenylpyrazolo[5,4-d][1,3]thiazine-4-thione
SMILESCc1nn(C(C)(C)C)c2nc(-c3ccccc3)sc(=S)c12
InChIInChI=1S/C16H17N3S2/c1-10-12-13(19(18-10)16(2,3)4)17-14(21-15(12)20)11-8-6-5-7-9-11/h5-9H,1-4H3
InChIKeyHCCAZVMDTMRQFP-UHFFFAOYSA-N
XLogP4.95
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.47
LogP ≤ 54.95
H-Bond Donors ≤ 50
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 1-tert-butyl-3-methyl-6-phenylpyrazolo[5,4-d][1,3]thiazine-4-thione?
The IUPAC name of 1-tert-butyl-3-methyl-6-phenylpyrazolo[5,4-d][1,3]thiazine-4-thione (CID 10903162) is 1-tert-butyl-3-methyl-6-phenylpyrazolo[5,4-d][1,3]thiazine-4-thione.
What is the SMILES notation for 1-tert-butyl-3-methyl-6-phenylpyrazolo[5,4-d][1,3]thiazine-4-thione?
The canonical SMILES for 1-tert-butyl-3-methyl-6-phenylpyrazolo[5,4-d][1,3]thiazine-4-thione is Cc1nn(C(C)(C)C)c2nc(-c3ccccc3)sc(=S)c12.
What is the InChIKey of 1-tert-butyl-3-methyl-6-phenylpyrazolo[5,4-d][1,3]thiazine-4-thione?
The InChIKey is HCCAZVMDTMRQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3S2/c1-10-12-13(19(18-10)16(2,3)4)17-14(21-15(12)20)11-8-6-5-7-9-11/h5-9H,1-4H3.
What are the key properties of 1-tert-butyl-3-methyl-6-phenylpyrazolo[5,4-d][1,3]thiazine-4-thione?
1-tert-butyl-3-methyl-6-phenylpyrazolo[5,4-d][1,3]thiazine-4-thione has a molecular weight of 315.47 g/mol, XLogP of 4.95, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-methyl-6-phenylpyrazolo[5,4-d][1,3]thiazine-4-thione is sourced from PubChem (CID 10903162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).