5-[(2-bromophenyl)iminomethyl]-3-cyclohexyl-4-hydroxy-1,3-thiazole-2-thione

C16H17BrN2OS2 — CID 135398839

IUPAC5-[(2-bromophenyl)iminomethyl]-3-cyclohexyl-4-hydroxy-1,3-thiazole-2-thione
SMILESOc1c(/C=N/c2ccccc2Br)sc(=S)n1C1CCCCC1
InChIInChI=1S/C16H17BrN2OS2/c17-12-8-4-5-9-13(12)18-10-14-15(20)19(16(21)22-14)11-6-2-1-3-7-11/h4-5,8-11,20H,1-3,6-7H2/b18-10+
InChIKeyHFUUMFXCUNUVOD-VCHYOVAHSA-N
MW397.36 g/mol
LogP6.00
Rot. Bonds3

About 5-[(2-bromophenyl)iminomethyl]-3-cyclohexyl-4-hydroxy-1,3-thiazole-2-thione

5-[(2-bromophenyl)iminomethyl]-3-cyclohexyl-4-hydroxy-1,3-thiazole-2-thione (PubChem CID 135398839) has the molecular formula C16H17BrN2OS2 and a molecular weight of 397.36 g/mol. Its IUPAC name is 5-[(2-bromophenyl)iminomethyl]-3-cyclohexyl-4-hydroxy-1,3-thiazole-2-thione.

Molecular Properties

Compound Name5-[(2-bromophenyl)iminomethyl]-3-cyclohexyl-4-hydroxy-1,3-thiazole-2-thione
PubChem CID135398839
Molecular FormulaC16H17BrN2OS2
Molecular Weight397.36 g/mol
Exact Mass396.00
IUPAC Name5-[(2-bromophenyl)iminomethyl]-3-cyclohexyl-4-hydroxy-1,3-thiazole-2-thione
SMILESOc1c(/C=N/c2ccccc2Br)sc(=S)n1C1CCCCC1
InChIInChI=1S/C16H17BrN2OS2/c17-12-8-4-5-9-13(12)18-10-14-15(20)19(16(21)22-14)11-6-2-1-3-7-11/h4-5,8-11,20H,1-3,6-7H2/b18-10+
InChIKeyHFUUMFXCUNUVOD-VCHYOVAHSA-N
XLogP6.00
TPSA37.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.36
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromophenyl)iminomethyl]-3-cyclohexyl-4-hydroxy-1,3-thiazole-2-thione?
The IUPAC name of 5-[(2-bromophenyl)iminomethyl]-3-cyclohexyl-4-hydroxy-1,3-thiazole-2-thione (CID 135398839) is 5-[(2-bromophenyl)iminomethyl]-3-cyclohexyl-4-hydroxy-1,3-thiazole-2-thione.
What is the SMILES notation for 5-[(2-bromophenyl)iminomethyl]-3-cyclohexyl-4-hydroxy-1,3-thiazole-2-thione?
The canonical SMILES for 5-[(2-bromophenyl)iminomethyl]-3-cyclohexyl-4-hydroxy-1,3-thiazole-2-thione is Oc1c(/C=N/c2ccccc2Br)sc(=S)n1C1CCCCC1.
What is the InChIKey of 5-[(2-bromophenyl)iminomethyl]-3-cyclohexyl-4-hydroxy-1,3-thiazole-2-thione?
The InChIKey is HFUUMFXCUNUVOD-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H17BrN2OS2/c17-12-8-4-5-9-13(12)18-10-14-15(20)19(16(21)22-14)11-6-2-1-3-7-11/h4-5,8-11,20H,1-3,6-7H2/b18-10+.
What are the key properties of 5-[(2-bromophenyl)iminomethyl]-3-cyclohexyl-4-hydroxy-1,3-thiazole-2-thione?
5-[(2-bromophenyl)iminomethyl]-3-cyclohexyl-4-hydroxy-1,3-thiazole-2-thione has a molecular weight of 397.36 g/mol, XLogP of 6.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromophenyl)iminomethyl]-3-cyclohexyl-4-hydroxy-1,3-thiazole-2-thione is sourced from PubChem (CID 135398839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).