1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine

C18H20ClF3N4S — CID 111687944

IUPAC1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
SMILESC/N=C(\NCCc1nc(C(F)(F)F)cs1)NCC1(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H20ClF3N4S/c1-23-16(24-9-6-15-26-14(10-27-15)18(20,21)22)25-11-17(7-8-17)12-2-4-13(19)5-3-12/h2-5,10H,6-9,11H2,1H3,(H2,23,24,25)
InChIKeyIRKLATRSUYXKJC-UHFFFAOYSA-N
MW416.90 g/mol
LogP4.25
Rot. Bonds6

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

1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine (PubChem CID 111687944) has the molecular formula C18H20ClF3N4S and a molecular weight of 416.90 g/mol. Its IUPAC name is 1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine.

Molecular Properties

Compound Name1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
PubChem CID111687944
Molecular FormulaC18H20ClF3N4S
Molecular Weight416.90 g/mol
Exact Mass416.10
IUPAC Name1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
SMILESC/N=C(\NCCc1nc(C(F)(F)F)cs1)NCC1(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H20ClF3N4S/c1-23-16(24-9-6-15-26-14(10-27-15)18(20,21)22)25-11-17(7-8-17)12-2-4-13(19)5-3-12/h2-5,10H,6-9,11H2,1H3,(H2,23,24,25)
InChIKeyIRKLATRSUYXKJC-UHFFFAOYSA-N
XLogP4.25
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.90
LogP ≤ 54.25
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

2-methyl-1-[(4-phenyloxan-4-yl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111687940
1-[2-(4-chlorophenoxy)ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111688949
1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109473075
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111688953
1-(2-cyclohexylethyl)-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111689010
1-[(2-chlorophenyl)methyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111689288
2-methyl-1-prop-2-ynyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111688280
1-(3-anilinopropyl)-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111688672
1-[2-(3,5-dichlorophenyl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111615740
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111688630
2-methyl-1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111689580
1-[(4-chlorophenyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111617408

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine?
The IUPAC name of 1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine (CID 111687944) is 1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine.
What is the SMILES notation for 1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine?
The canonical SMILES for 1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine is C/N=C(\NCCc1nc(C(F)(F)F)cs1)NCC1(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine?
The InChIKey is IRKLATRSUYXKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClF3N4S/c1-23-16(24-9-6-15-26-14(10-27-15)18(20,21)22)25-11-17(7-8-17)12-2-4-13(19)5-3-12/h2-5,10H,6-9,11H2,1H3,(H2,23,24,25).
What are the key properties of 1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine?
1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine has a molecular weight of 416.90 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine is sourced from PubChem (CID 111687944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).