3-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine

C17H22F2N4O2S — CID 109424640

IUPAC3-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(OC)c(OC(F)F)c1)N(C)Cc1csc(C)n1
InChIInChI=1S/C17H22F2N4O2S/c1-11-22-13(10-26-11)9-23(3)17(20-2)21-8-12-5-6-14(24-4)15(7-12)25-16(18)19/h5-7,10,16H,8-9H2,1-4H3,(H,20,21)
InChIKeyHJSRKUCFBGQVSO-UHFFFAOYSA-N
MW384.45 g/mol
LogP3.27
Rot. Bonds7

About 3-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine

3-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine (PubChem CID 109424640) has the molecular formula C17H22F2N4O2S and a molecular weight of 384.45 g/mol. Its IUPAC name is 3-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name3-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
PubChem CID109424640
Molecular FormulaC17H22F2N4O2S
Molecular Weight384.45 g/mol
Exact Mass384.14
IUPAC Name3-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(OC)c(OC(F)F)c1)N(C)Cc1csc(C)n1
InChIInChI=1S/C17H22F2N4O2S/c1-11-22-13(10-26-11)9-23(3)17(20-2)21-8-12-5-6-14(24-4)15(7-12)25-16(18)19/h5-7,10,16H,8-9H2,1-4H3,(H,20,21)
InChIKeyHJSRKUCFBGQVSO-UHFFFAOYSA-N
XLogP3.27
TPSA58.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The IUPAC name of 3-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine (CID 109424640) is 3-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine.
What is the SMILES notation for 3-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The canonical SMILES for 3-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine is C/N=C(/NCc1ccc(OC)c(OC(F)F)c1)N(C)Cc1csc(C)n1.
What is the InChIKey of 3-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The InChIKey is HJSRKUCFBGQVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N4O2S/c1-11-22-13(10-26-11)9-23(3)17(20-2)21-8-12-5-6-14(24-4)15(7-12)25-16(18)19/h5-7,10,16H,8-9H2,1-4H3,(H,20,21).
What are the key properties of 3-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
3-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine has a molecular weight of 384.45 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine is sourced from PubChem (CID 109424640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).