1-[[4-(difluoromethoxy)phenyl]methyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1,2-dimethylguanidine

C18H24F2N4OS — CID 111287715

IUPAC1-[[4-(difluoromethoxy)phenyl]methyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1,2-dimethylguanidine
SMILESCCc1nc(CCN/C(=N\C)N(C)Cc2ccc(OC(F)F)cc2)cs1
InChIInChI=1S/C18H24F2N4OS/c1-4-16-23-14(12-26-16)9-10-22-18(21-2)24(3)11-13-5-7-15(8-6-13)25-17(19)20/h5-8,12,17H,4,9-11H2,1-3H3,(H,21,22)
InChIKeyDLIYHOUXYONNBH-UHFFFAOYSA-N
MW382.48 g/mol
LogP3.56
Rot. Bonds8

About 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1,2-dimethylguanidine

1-[[4-(difluoromethoxy)phenyl]methyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1,2-dimethylguanidine (PubChem CID 111287715) has the molecular formula C18H24F2N4OS and a molecular weight of 382.48 g/mol. Its IUPAC name is 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1,2-dimethylguanidine.

Molecular Properties

Compound Name1-[[4-(difluoromethoxy)phenyl]methyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1,2-dimethylguanidine
PubChem CID111287715
Molecular FormulaC18H24F2N4OS
Molecular Weight382.48 g/mol
Exact Mass382.16
IUPAC Name1-[[4-(difluoromethoxy)phenyl]methyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1,2-dimethylguanidine
SMILESCCc1nc(CCN/C(=N\C)N(C)Cc2ccc(OC(F)F)cc2)cs1
InChIInChI=1S/C18H24F2N4OS/c1-4-16-23-14(12-26-16)9-10-22-18(21-2)24(3)11-13-5-7-15(8-6-13)25-17(19)20/h5-8,12,17H,4,9-11H2,1-3H3,(H,21,22)
InChIKeyDLIYHOUXYONNBH-UHFFFAOYSA-N
XLogP3.56
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 53.56
H-Bond Donors ≤ 51
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-[(4-bromophenyl)methyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1,2-dimethylguanidine
CID 111292791
1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111288369
1-[(3-chlorophenyl)methyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1,2-dimethylguanidine
CID 111305193
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111274621
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(6-methoxy-2-pyridinyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111288452
1-benzyl-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111546102
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[2-(furan-2-yl)ethyl]-1,2-dimethylguanidine
CID 111287775
N-[4-[2-[[N-[[4-(difluoromethoxy)phenyl]methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111287683
1-[(2-bromophenyl)methyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1,2-dimethylguanidine
CID 111275727
1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-(2-quinolin-8-ylethyl)guanidine
CID 111288521
1-butyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111160217
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111293197

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1,2-dimethylguanidine?
The IUPAC name of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1,2-dimethylguanidine (CID 111287715) is 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1,2-dimethylguanidine.
What is the SMILES notation for 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1,2-dimethylguanidine?
The canonical SMILES for 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1,2-dimethylguanidine is CCc1nc(CCN/C(=N\C)N(C)Cc2ccc(OC(F)F)cc2)cs1.
What is the InChIKey of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1,2-dimethylguanidine?
The InChIKey is DLIYHOUXYONNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F2N4OS/c1-4-16-23-14(12-26-16)9-10-22-18(21-2)24(3)11-13-5-7-15(8-6-13)25-17(19)20/h5-8,12,17H,4,9-11H2,1-3H3,(H,21,22).
What are the key properties of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1,2-dimethylguanidine?
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1,2-dimethylguanidine has a molecular weight of 382.48 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1,2-dimethylguanidine is sourced from PubChem (CID 111287715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).