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

C15H23F3N4S — CID 111617653

IUPAC2-methyl-1-[(3-methylcyclohexyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
SMILESC/N=C(\NCc1nc(C(F)(F)F)cs1)NCC1CCCC(C)C1
InChIInChI=1S/C15H23F3N4S/c1-10-4-3-5-11(6-10)7-20-14(19-2)21-8-13-22-12(9-23-13)15(16,17)18/h9-11H,3-8H2,1-2H3,(H2,19,20,21)
InChIKeyIVTBRXKMLUIABM-UHFFFAOYSA-N
MW348.44 g/mol
LogP3.65
Rot. Bonds4

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

2-methyl-1-[(3-methylcyclohexyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine (PubChem CID 111617653) has the molecular formula C15H23F3N4S and a molecular weight of 348.44 g/mol. Its IUPAC name is 2-methyl-1-[(3-methylcyclohexyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(3-methylcyclohexyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
PubChem CID111617653
Molecular FormulaC15H23F3N4S
Molecular Weight348.44 g/mol
Exact Mass348.16
IUPAC Name2-methyl-1-[(3-methylcyclohexyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
SMILESC/N=C(\NCc1nc(C(F)(F)F)cs1)NCC1CCCC(C)C1
InChIInChI=1S/C15H23F3N4S/c1-10-4-3-5-11(6-10)7-20-14(19-2)21-8-13-22-12(9-23-13)15(16,17)18/h9-11H,3-8H2,1-2H3,(H2,19,20,21)
InChIKeyIVTBRXKMLUIABM-UHFFFAOYSA-N
XLogP3.65
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.65
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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Related Compounds

6-(3,3-Difluorocyclobutyl)-2-(3,3-difluorocyclobutyl)imino-6-[4-(difluoromethyl)-1,3-thiazol-2-yl]-1,3-dihydro-1,3,5-triazin-4-amine
CID 136981899
6-(4,4-Difluorocyclohexyl)-2-(4,4-difluorocyclohexyl)imino-6-[4-(difluoromethyl)-1,3-thiazol-2-yl]-1,3-dihydro-1,3,5-triazin-4-amine
CID 137141148
6-(3,3-Difluorocyclobutyl)-2-(3,3-difluorocyclobutyl)imino-6-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,3-dihydro-1,3,5-triazin-4-amine
CID 137151608
6-(4,4-Difluorocyclohexyl)-2-(4,4-difluorocyclohexyl)imino-6-[4-(1,1-difluoroethyl)-1,3-thiazol-2-yl]-1,3-dihydro-1,3,5-triazin-4-amine
CID 137151611
6-(4,4-Difluorocyclohexyl)-2-(4,4-difluorocyclohexyl)imino-6-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,3-dihydro-1,3,5-triazin-4-amine
CID 137151615
6-(3,3-Difluorocyclopentyl)-2-(3,3-difluorocyclopentyl)imino-6-[4-(difluoromethyl)-1,3-thiazol-2-yl]-1,3-dihydro-1,3,5-triazin-4-amine
CID 137151619
6-(3,3-Difluorocyclopentyl)-2-(3,3-difluorocyclopentyl)imino-6-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,3-dihydro-1,3,5-triazin-4-amine
CID 137151634
1-(2-Cyclohexylethyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]thiourea
CID 162565633
1-[(4-Methyl-1,3-thiazol-2-yl)methyl]-3-[4-(trifluoromethyl)cyclohexyl]urea
CID 51082353
N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine
CID 64366302
N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-(trifluoromethyl)cyclohexan-1-amine
CID 64366303
N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-(trifluoromethyl)cyclohexan-1-amine
CID 64366304

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(3-methylcyclohexyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The IUPAC name of 2-methyl-1-[(3-methylcyclohexyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine (CID 111617653) is 2-methyl-1-[(3-methylcyclohexyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[(3-methylcyclohexyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-[(3-methylcyclohexyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine is C/N=C(\NCc1nc(C(F)(F)F)cs1)NCC1CCCC(C)C1.
What is the InChIKey of 2-methyl-1-[(3-methylcyclohexyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The InChIKey is IVTBRXKMLUIABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3N4S/c1-10-4-3-5-11(6-10)7-20-14(19-2)21-8-13-22-12(9-23-13)15(16,17)18/h9-11H,3-8H2,1-2H3,(H2,19,20,21).
What are the key properties of 2-methyl-1-[(3-methylcyclohexyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
2-methyl-1-[(3-methylcyclohexyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine has a molecular weight of 348.44 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(3-methylcyclohexyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine is sourced from PubChem (CID 111617653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).