4-hydroxy-3-(2-methylpropyl)-5-[(3-phenylpyrazol-4-ylidene)methyl]-1,3-thiazole-2-thione

C17H17N3OS2 — CID 135492612

IUPAC4-hydroxy-3-(2-methylpropyl)-5-[(3-phenylpyrazol-4-ylidene)methyl]-1,3-thiazole-2-thione
SMILESCC(C)Cn1c(O)c(C=C2C=NN=C2c2ccccc2)sc1=S
InChIInChI=1S/C17H17N3OS2/c1-11(2)10-20-16(21)14(23-17(20)22)8-13-9-18-19-15(13)12-6-4-3-5-7-12/h3-9,11,21H,10H2,1-2H3
InChIKeySFMZWSVCDPHMBQ-UHFFFAOYSA-N
MW343.48 g/mol
LogP4.51
Rot. Bonds4

About 4-hydroxy-3-(2-methylpropyl)-5-[(3-phenylpyrazol-4-ylidene)methyl]-1,3-thiazole-2-thione

4-hydroxy-3-(2-methylpropyl)-5-[(3-phenylpyrazol-4-ylidene)methyl]-1,3-thiazole-2-thione (PubChem CID 135492612) has the molecular formula C17H17N3OS2 and a molecular weight of 343.48 g/mol. Its IUPAC name is 4-hydroxy-3-(2-methylpropyl)-5-[(3-phenylpyrazol-4-ylidene)methyl]-1,3-thiazole-2-thione.

Molecular Properties

Compound Name4-hydroxy-3-(2-methylpropyl)-5-[(3-phenylpyrazol-4-ylidene)methyl]-1,3-thiazole-2-thione
PubChem CID135492612
Molecular FormulaC17H17N3OS2
Molecular Weight343.48 g/mol
Exact Mass343.08
IUPAC Name4-hydroxy-3-(2-methylpropyl)-5-[(3-phenylpyrazol-4-ylidene)methyl]-1,3-thiazole-2-thione
SMILESCC(C)Cn1c(O)c(C=C2C=NN=C2c2ccccc2)sc1=S
InChIInChI=1S/C17H17N3OS2/c1-11(2)10-20-16(21)14(23-17(20)22)8-13-9-18-19-15(13)12-6-4-3-5-7-12/h3-9,11,21H,10H2,1-2H3
InChIKeySFMZWSVCDPHMBQ-UHFFFAOYSA-N
XLogP4.51
TPSA49.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.48
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-hydroxy-3-(2-methylpropyl)-5-[(3-phenylpyrazol-4-ylidene)methyl]-1,3-thiazole-2-thione?
The IUPAC name of 4-hydroxy-3-(2-methylpropyl)-5-[(3-phenylpyrazol-4-ylidene)methyl]-1,3-thiazole-2-thione (CID 135492612) is 4-hydroxy-3-(2-methylpropyl)-5-[(3-phenylpyrazol-4-ylidene)methyl]-1,3-thiazole-2-thione.
What is the SMILES notation for 4-hydroxy-3-(2-methylpropyl)-5-[(3-phenylpyrazol-4-ylidene)methyl]-1,3-thiazole-2-thione?
The canonical SMILES for 4-hydroxy-3-(2-methylpropyl)-5-[(3-phenylpyrazol-4-ylidene)methyl]-1,3-thiazole-2-thione is CC(C)Cn1c(O)c(C=C2C=NN=C2c2ccccc2)sc1=S.
What is the InChIKey of 4-hydroxy-3-(2-methylpropyl)-5-[(3-phenylpyrazol-4-ylidene)methyl]-1,3-thiazole-2-thione?
The InChIKey is SFMZWSVCDPHMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS2/c1-11(2)10-20-16(21)14(23-17(20)22)8-13-9-18-19-15(13)12-6-4-3-5-7-12/h3-9,11,21H,10H2,1-2H3.
What are the key properties of 4-hydroxy-3-(2-methylpropyl)-5-[(3-phenylpyrazol-4-ylidene)methyl]-1,3-thiazole-2-thione?
4-hydroxy-3-(2-methylpropyl)-5-[(3-phenylpyrazol-4-ylidene)methyl]-1,3-thiazole-2-thione has a molecular weight of 343.48 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(2-methylpropyl)-5-[(3-phenylpyrazol-4-ylidene)methyl]-1,3-thiazole-2-thione is sourced from PubChem (CID 135492612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).