2-(cyclohexylsulfanylmethyl)-4-(methoxymethyl)-1,3-thiazole-5-carboximidamide

C13H21N3OS2 — CID 82440707

IUPAC2-(cyclohexylsulfanylmethyl)-4-(methoxymethyl)-1,3-thiazole-5-carboximidamide
SMILES[H]/N=C(\N)c1sc(CSC2CCCCC2)nc1COC
InChIInChI=1S/C13H21N3OS2/c1-17-7-10-12(13(14)15)19-11(16-10)8-18-9-5-3-2-4-6-9/h9H,2-8H2,1H3,(H3,14,15)
InChIKeyFGLGXLNNANWYEZ-UHFFFAOYSA-N
MW299.47 g/mol
LogP3.14
Rot. Bonds6

About 2-(cyclohexylsulfanylmethyl)-4-(methoxymethyl)-1,3-thiazole-5-carboximidamide

2-(cyclohexylsulfanylmethyl)-4-(methoxymethyl)-1,3-thiazole-5-carboximidamide (PubChem CID 82440707) has the molecular formula C13H21N3OS2 and a molecular weight of 299.47 g/mol. Its IUPAC name is 2-(cyclohexylsulfanylmethyl)-4-(methoxymethyl)-1,3-thiazole-5-carboximidamide.

Molecular Properties

Compound Name2-(cyclohexylsulfanylmethyl)-4-(methoxymethyl)-1,3-thiazole-5-carboximidamide
PubChem CID82440707
Molecular FormulaC13H21N3OS2
Molecular Weight299.47 g/mol
Exact Mass299.11
IUPAC Name2-(cyclohexylsulfanylmethyl)-4-(methoxymethyl)-1,3-thiazole-5-carboximidamide
SMILES[H]/N=C(\N)c1sc(CSC2CCCCC2)nc1COC
InChIInChI=1S/C13H21N3OS2/c1-17-7-10-12(13(14)15)19-11(16-10)8-18-9-5-3-2-4-6-9/h9H,2-8H2,1H3,(H3,14,15)
InChIKeyFGLGXLNNANWYEZ-UHFFFAOYSA-N
XLogP3.14
TPSA71.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.47
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylsulfanylmethyl)-4-(methoxymethyl)-1,3-thiazole-5-carboximidamide?
The IUPAC name of 2-(cyclohexylsulfanylmethyl)-4-(methoxymethyl)-1,3-thiazole-5-carboximidamide (CID 82440707) is 2-(cyclohexylsulfanylmethyl)-4-(methoxymethyl)-1,3-thiazole-5-carboximidamide.
What is the SMILES notation for 2-(cyclohexylsulfanylmethyl)-4-(methoxymethyl)-1,3-thiazole-5-carboximidamide?
The canonical SMILES for 2-(cyclohexylsulfanylmethyl)-4-(methoxymethyl)-1,3-thiazole-5-carboximidamide is [H]/N=C(\N)c1sc(CSC2CCCCC2)nc1COC.
What is the InChIKey of 2-(cyclohexylsulfanylmethyl)-4-(methoxymethyl)-1,3-thiazole-5-carboximidamide?
The InChIKey is FGLGXLNNANWYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS2/c1-17-7-10-12(13(14)15)19-11(16-10)8-18-9-5-3-2-4-6-9/h9H,2-8H2,1H3,(H3,14,15).
What are the key properties of 2-(cyclohexylsulfanylmethyl)-4-(methoxymethyl)-1,3-thiazole-5-carboximidamide?
2-(cyclohexylsulfanylmethyl)-4-(methoxymethyl)-1,3-thiazole-5-carboximidamide has a molecular weight of 299.47 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylsulfanylmethyl)-4-(methoxymethyl)-1,3-thiazole-5-carboximidamide is sourced from PubChem (CID 82440707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).