5-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]iminomethyl]-3-ethyl-4-hydroxy-1,3-thiazole-2-thione

C14H22N2OS2 — CID 135895122

IUPAC5-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]iminomethyl]-3-ethyl-4-hydroxy-1,3-thiazole-2-thione
SMILESCCn1c(O)c(/C=N/[C@H]2CCC[C@@H](C)[C@@H]2C)sc1=S
InChIInChI=1S/C14H22N2OS2/c1-4-16-13(17)12(19-14(16)18)8-15-11-7-5-6-9(2)10(11)3/h8-11,17H,4-7H2,1-3H3/b15-8+/t9-,10+,11+/m1/s1
InChIKeyRNSOBCIFXZCEPX-CQHPTWDDSA-N
MW298.48 g/mol
LogP4.25
Rot. Bonds3

About 5-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]iminomethyl]-3-ethyl-4-hydroxy-1,3-thiazole-2-thione

5-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]iminomethyl]-3-ethyl-4-hydroxy-1,3-thiazole-2-thione (PubChem CID 135895122) has the molecular formula C14H22N2OS2 and a molecular weight of 298.48 g/mol. Its IUPAC name is 5-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]iminomethyl]-3-ethyl-4-hydroxy-1,3-thiazole-2-thione.

Molecular Properties

Compound Name5-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]iminomethyl]-3-ethyl-4-hydroxy-1,3-thiazole-2-thione
PubChem CID135895122
Molecular FormulaC14H22N2OS2
Molecular Weight298.48 g/mol
Exact Mass298.12
IUPAC Name5-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]iminomethyl]-3-ethyl-4-hydroxy-1,3-thiazole-2-thione
SMILESCCn1c(O)c(/C=N/[C@H]2CCC[C@@H](C)[C@@H]2C)sc1=S
InChIInChI=1S/C14H22N2OS2/c1-4-16-13(17)12(19-14(16)18)8-15-11-7-5-6-9(2)10(11)3/h8-11,17H,4-7H2,1-3H3/b15-8+/t9-,10+,11+/m1/s1
InChIKeyRNSOBCIFXZCEPX-CQHPTWDDSA-N
XLogP4.25
TPSA37.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.48
LogP ≤ 54.25
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-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]iminomethyl]-3-ethyl-4-hydroxy-1,3-thiazole-2-thione?
The IUPAC name of 5-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]iminomethyl]-3-ethyl-4-hydroxy-1,3-thiazole-2-thione (CID 135895122) is 5-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]iminomethyl]-3-ethyl-4-hydroxy-1,3-thiazole-2-thione.
What is the SMILES notation for 5-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]iminomethyl]-3-ethyl-4-hydroxy-1,3-thiazole-2-thione?
The canonical SMILES for 5-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]iminomethyl]-3-ethyl-4-hydroxy-1,3-thiazole-2-thione is CCn1c(O)c(/C=N/[C@H]2CCC[C@@H](C)[C@@H]2C)sc1=S.
What is the InChIKey of 5-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]iminomethyl]-3-ethyl-4-hydroxy-1,3-thiazole-2-thione?
The InChIKey is RNSOBCIFXZCEPX-CQHPTWDDSA-N. The full InChI is InChI=1S/C14H22N2OS2/c1-4-16-13(17)12(19-14(16)18)8-15-11-7-5-6-9(2)10(11)3/h8-11,17H,4-7H2,1-3H3/b15-8+/t9-,10+,11+/m1/s1.
What are the key properties of 5-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]iminomethyl]-3-ethyl-4-hydroxy-1,3-thiazole-2-thione?
5-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]iminomethyl]-3-ethyl-4-hydroxy-1,3-thiazole-2-thione has a molecular weight of 298.48 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]iminomethyl]-3-ethyl-4-hydroxy-1,3-thiazole-2-thione is sourced from PubChem (CID 135895122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).