1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-(2-thiophen-2-ylethyl)guanidine

C17H21F2N3OS — CID 111288369

IUPAC1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-(2-thiophen-2-ylethyl)guanidine
SMILESC/N=C(\NCCc1cccs1)N(C)Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C17H21F2N3OS/c1-20-17(21-10-9-15-4-3-11-24-15)22(2)12-13-5-7-14(8-6-13)23-16(18)19/h3-8,11,16H,9-10,12H2,1-2H3,(H,20,21)
InChIKeyWNGJLWIPDQRWPK-UHFFFAOYSA-N
MW353.44 g/mol
LogP3.60
Rot. Bonds7

About 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-(2-thiophen-2-ylethyl)guanidine

1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-(2-thiophen-2-ylethyl)guanidine (PubChem CID 111288369) has the molecular formula C17H21F2N3OS and a molecular weight of 353.44 g/mol. Its IUPAC name is 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-(2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-(2-thiophen-2-ylethyl)guanidine
PubChem CID111288369
Molecular FormulaC17H21F2N3OS
Molecular Weight353.44 g/mol
Exact Mass353.14
IUPAC Name1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-(2-thiophen-2-ylethyl)guanidine
SMILESC/N=C(\NCCc1cccs1)N(C)Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C17H21F2N3OS/c1-20-17(21-10-9-15-4-3-11-24-15)22(2)12-13-5-7-14(8-6-13)23-16(18)19/h3-8,11,16H,9-10,12H2,1-2H3,(H,20,21)
InChIKeyWNGJLWIPDQRWPK-UHFFFAOYSA-N
XLogP3.60
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 53.60
H-Bond Donors ≤ 51
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-[[[[4-(difluoromethoxy)phenyl]methyl-methylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110037664
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[2-(furan-2-yl)ethyl]-1,2-dimethylguanidine
CID 111287775
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1,2-dimethylguanidine
CID 111287715
N-[4-[2-[[N-[[4-(difluoromethoxy)phenyl]methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111287683
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111288688
1-[[4-(difluoromethoxy)phenyl]methyl]-3-(furan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide
CID 111287908
2-[[N-[[4-(difluoromethoxy)phenyl]methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111288210
1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-(2-quinolin-8-ylethyl)guanidine
CID 111288521
1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111288545
1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111514389
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 111288026
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(6-methoxy-2-pyridinyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111288452

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-(2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-(2-thiophen-2-ylethyl)guanidine (CID 111288369) is 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-(2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-(2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-(2-thiophen-2-ylethyl)guanidine is C/N=C(\NCCc1cccs1)N(C)Cc1ccc(OC(F)F)cc1.
What is the InChIKey of 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-(2-thiophen-2-ylethyl)guanidine?
The InChIKey is WNGJLWIPDQRWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2N3OS/c1-20-17(21-10-9-15-4-3-11-24-15)22(2)12-13-5-7-14(8-6-13)23-16(18)19/h3-8,11,16H,9-10,12H2,1-2H3,(H,20,21).
What are the key properties of 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-(2-thiophen-2-ylethyl)guanidine?
1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-(2-thiophen-2-ylethyl)guanidine has a molecular weight of 353.44 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-(2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111288369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).