1-[(2,5-difluorophenyl)methyl]-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methylguanidine

C17H22F2N4S — CID 111903413

IUPAC1-[(2,5-difluorophenyl)methyl]-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methylguanidine
SMILESC/N=C(/NCc1cc(F)ccc1F)NCC(c1cccs1)N(C)C
InChIInChI=1S/C17H22F2N4S/c1-20-17(21-10-12-9-13(18)6-7-14(12)19)22-11-15(23(2)3)16-5-4-8-24-16/h4-9,15H,10-11H2,1-3H3,(H2,20,21,22)
InChIKeyGIKYUDZDYLISQQ-UHFFFAOYSA-N
MW352.45 g/mol
LogP2.99
Rot. Bonds6

About 1-[(2,5-difluorophenyl)methyl]-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methylguanidine

1-[(2,5-difluorophenyl)methyl]-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methylguanidine (PubChem CID 111903413) has the molecular formula C17H22F2N4S and a molecular weight of 352.45 g/mol. Its IUPAC name is 1-[(2,5-difluorophenyl)methyl]-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(2,5-difluorophenyl)methyl]-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methylguanidine
PubChem CID111903413
Molecular FormulaC17H22F2N4S
Molecular Weight352.45 g/mol
Exact Mass352.15
IUPAC Name1-[(2,5-difluorophenyl)methyl]-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methylguanidine
SMILESC/N=C(/NCc1cc(F)ccc1F)NCC(c1cccs1)N(C)C
InChIInChI=1S/C17H22F2N4S/c1-20-17(21-10-12-9-13(18)6-7-14(12)19)22-11-15(23(2)3)16-5-4-8-24-16/h4-9,15H,10-11H2,1-3H3,(H2,20,21,22)
InChIKeyGIKYUDZDYLISQQ-UHFFFAOYSA-N
XLogP2.99
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 52.99
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'}

Analyze 1-[(2,5-difluorophenyl)methyl]-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111783470
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methylguanidine
CID 111866430
1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111684743
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111785338
N'-[(2,4-difluorophenyl)methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine
CID 43182595
1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111250734
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111785895
1-[(2,5-difluorophenyl)methyl]-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine
CID 111901791
1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
CID 109430775
1-[(2,5-difluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111782897
1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111248120
1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide
CID 111709512

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-difluorophenyl)methyl]-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methylguanidine?
The IUPAC name of 1-[(2,5-difluorophenyl)methyl]-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methylguanidine (CID 111903413) is 1-[(2,5-difluorophenyl)methyl]-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methylguanidine.
What is the SMILES notation for 1-[(2,5-difluorophenyl)methyl]-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methylguanidine?
The canonical SMILES for 1-[(2,5-difluorophenyl)methyl]-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methylguanidine is C/N=C(/NCc1cc(F)ccc1F)NCC(c1cccs1)N(C)C.
What is the InChIKey of 1-[(2,5-difluorophenyl)methyl]-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methylguanidine?
The InChIKey is GIKYUDZDYLISQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N4S/c1-20-17(21-10-12-9-13(18)6-7-14(12)19)22-11-15(23(2)3)16-5-4-8-24-16/h4-9,15H,10-11H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-[(2,5-difluorophenyl)methyl]-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methylguanidine?
1-[(2,5-difluorophenyl)methyl]-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methylguanidine has a molecular weight of 352.45 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-difluorophenyl)methyl]-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methylguanidine is sourced from PubChem (CID 111903413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).