1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]guanidine

C21H30N4OS — CID 111190156

IUPAC1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]guanidine
SMILESCCN/C(=N\CCc1csc(-c2ccc(C)cc2)n1)NC1CCC(O)CC1
InChIInChI=1S/C21H30N4OS/c1-3-22-21(25-17-8-10-19(26)11-9-17)23-13-12-18-14-27-20(24-18)16-6-4-15(2)5-7-16/h4-7,14,17,19,26H,3,8-13H2,1-2H3,(H2,22,23,25)
InChIKeyXZBOGGNXTOZEDU-UHFFFAOYSA-N
MW386.57 g/mol
LogP3.52
Rot. Bonds6

About 1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]guanidine

1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]guanidine (PubChem CID 111190156) has the molecular formula C21H30N4OS and a molecular weight of 386.57 g/mol. Its IUPAC name is 1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]guanidine
PubChem CID111190156
Molecular FormulaC21H30N4OS
Molecular Weight386.57 g/mol
Exact Mass386.21
IUPAC Name1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]guanidine
SMILESCCN/C(=N\CCc1csc(-c2ccc(C)cc2)n1)NC1CCC(O)CC1
InChIInChI=1S/C21H30N4OS/c1-3-22-21(25-17-8-10-19(26)11-9-17)23-13-12-18-14-27-20(24-18)16-6-4-15(2)5-7-16/h4-7,14,17,19,26H,3,8-13H2,1-2H3,(H2,22,23,25)
InChIKeyXZBOGGNXTOZEDU-UHFFFAOYSA-N
XLogP3.52
TPSA69.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.57
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]guanidine
CID 111140611
1-cyclopropyl-3-ethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 110989379
1-ethyl-3-(4-hydroxycyclohexyl)-2-[(4-methylphenyl)methyl]guanidine
CID 111190744
1-ethyl-2-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-(4-methylcyclohexyl)guanidine
CID 111256285
1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 111190941
1-cyclopentyl-3-ethyl-2-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 110990984
1-ethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111317118
1-ethyl-2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111189575
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 110986255
2-(4-methylphenyl)-4-propyl-1,3-thiazole
CID 115641441
1-cyclopropyl-3-ethyl-2-(2-pyridin-2-ylethyl)guanidine
CID 110988442
2-[2-(4-butoxyphenyl)ethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111190812

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]guanidine?
The IUPAC name of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]guanidine (CID 111190156) is 1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]guanidine?
The canonical SMILES for 1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]guanidine is CCN/C(=N\CCc1csc(-c2ccc(C)cc2)n1)NC1CCC(O)CC1.
What is the InChIKey of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]guanidine?
The InChIKey is XZBOGGNXTOZEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4OS/c1-3-22-21(25-17-8-10-19(26)11-9-17)23-13-12-18-14-27-20(24-18)16-6-4-15(2)5-7-16/h4-7,14,17,19,26H,3,8-13H2,1-2H3,(H2,22,23,25).
What are the key properties of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]guanidine?
1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]guanidine has a molecular weight of 386.57 g/mol, XLogP of 3.52, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]guanidine is sourced from PubChem (CID 111190156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).