1-ethyl-3-(4-methylcyclohexyl)-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine

C16H25F3N4S — CID 111774226

IUPAC1-ethyl-3-(4-methylcyclohexyl)-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
SMILESCCN/C(=N\CCc1nc(C(F)(F)F)cs1)NC1CCC(C)CC1
InChIInChI=1S/C16H25F3N4S/c1-3-20-15(22-12-6-4-11(2)5-7-12)21-9-8-14-23-13(10-24-14)16(17,18)19/h10-12H,3-9H2,1-2H3,(H2,20,21,22)
InChIKeyNGVYEZWGZDCNKT-UHFFFAOYSA-N
MW362.47 g/mol
LogP3.84
Rot. Bonds5

About 1-ethyl-3-(4-methylcyclohexyl)-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine

1-ethyl-3-(4-methylcyclohexyl)-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine (PubChem CID 111774226) has the molecular formula C16H25F3N4S and a molecular weight of 362.47 g/mol. Its IUPAC name is 1-ethyl-3-(4-methylcyclohexyl)-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(4-methylcyclohexyl)-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
PubChem CID111774226
Molecular FormulaC16H25F3N4S
Molecular Weight362.47 g/mol
Exact Mass362.18
IUPAC Name1-ethyl-3-(4-methylcyclohexyl)-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
SMILESCCN/C(=N\CCc1nc(C(F)(F)F)cs1)NC1CCC(C)CC1
InChIInChI=1S/C16H25F3N4S/c1-3-20-15(22-12-6-4-11(2)5-7-12)21-9-8-14-23-13(10-24-14)16(17,18)19/h10-12H,3-9H2,1-2H3,(H2,20,21,22)
InChIKeyNGVYEZWGZDCNKT-UHFFFAOYSA-N
XLogP3.84
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 1-ethyl-3-(4-methylcyclohexyl)-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine?
The IUPAC name of 1-ethyl-3-(4-methylcyclohexyl)-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine (CID 111774226) is 1-ethyl-3-(4-methylcyclohexyl)-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(4-methylcyclohexyl)-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine?
The canonical SMILES for 1-ethyl-3-(4-methylcyclohexyl)-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine is CCN/C(=N\CCc1nc(C(F)(F)F)cs1)NC1CCC(C)CC1.
What is the InChIKey of 1-ethyl-3-(4-methylcyclohexyl)-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine?
The InChIKey is NGVYEZWGZDCNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F3N4S/c1-3-20-15(22-12-6-4-11(2)5-7-12)21-9-8-14-23-13(10-24-14)16(17,18)19/h10-12H,3-9H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-ethyl-3-(4-methylcyclohexyl)-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine?
1-ethyl-3-(4-methylcyclohexyl)-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine has a molecular weight of 362.47 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4-methylcyclohexyl)-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine is sourced from PubChem (CID 111774226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).