N-(aminomethylidene)-N'-(2,4-difluorophenyl)-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboximidamide

C20H15F2N3OS — CID 143873039

IUPACN-(aminomethylidene)-N'-(2,4-difluorophenyl)-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboximidamide
SMILESN/C=N/C(=N\c1ccc(F)cc1F)c1cc2c(s1)-c1ccccc1OCC2
InChIInChI=1S/C20H15F2N3OS/c21-13-5-6-16(15(22)10-13)25-20(24-11-23)18-9-12-7-8-26-17-4-2-1-3-14(17)19(12)27-18/h1-6,9-11H,7-8H2,(H2,23,24,25)
InChIKeyPKGUMSUIXKUHRY-UHFFFAOYSA-N
MW383.42 g/mol
LogP4.69
Rot. Bonds2

About N-(aminomethylidene)-N'-(2,4-difluorophenyl)-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboximidamide

N-(aminomethylidene)-N'-(2,4-difluorophenyl)-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboximidamide (PubChem CID 143873039) has the molecular formula C20H15F2N3OS and a molecular weight of 383.42 g/mol. Its IUPAC name is N-(aminomethylidene)-N'-(2,4-difluorophenyl)-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboximidamide.

Molecular Properties

Compound NameN-(aminomethylidene)-N'-(2,4-difluorophenyl)-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboximidamide
PubChem CID143873039
Molecular FormulaC20H15F2N3OS
Molecular Weight383.42 g/mol
Exact Mass383.09
IUPAC NameN-(aminomethylidene)-N'-(2,4-difluorophenyl)-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboximidamide
SMILESN/C=N/C(=N\c1ccc(F)cc1F)c1cc2c(s1)-c1ccccc1OCC2
InChIInChI=1S/C20H15F2N3OS/c21-13-5-6-16(15(22)10-13)25-20(24-11-23)18-9-12-7-8-26-17-4-2-1-3-14(17)19(12)27-18/h1-6,9-11H,7-8H2,(H2,23,24,25)
InChIKeyPKGUMSUIXKUHRY-UHFFFAOYSA-N
XLogP4.69
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 54.69
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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Frequently Asked Questions

What is the IUPAC name of N-(aminomethylidene)-N'-(2,4-difluorophenyl)-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboximidamide?
The IUPAC name of N-(aminomethylidene)-N'-(2,4-difluorophenyl)-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboximidamide (CID 143873039) is N-(aminomethylidene)-N'-(2,4-difluorophenyl)-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboximidamide.
What is the SMILES notation for N-(aminomethylidene)-N'-(2,4-difluorophenyl)-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboximidamide?
The canonical SMILES for N-(aminomethylidene)-N'-(2,4-difluorophenyl)-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboximidamide is N/C=N/C(=N\c1ccc(F)cc1F)c1cc2c(s1)-c1ccccc1OCC2.
What is the InChIKey of N-(aminomethylidene)-N'-(2,4-difluorophenyl)-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboximidamide?
The InChIKey is PKGUMSUIXKUHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N3OS/c21-13-5-6-16(15(22)10-13)25-20(24-11-23)18-9-12-7-8-26-17-4-2-1-3-14(17)19(12)27-18/h1-6,9-11H,7-8H2,(H2,23,24,25).
What are the key properties of N-(aminomethylidene)-N'-(2,4-difluorophenyl)-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboximidamide?
N-(aminomethylidene)-N'-(2,4-difluorophenyl)-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboximidamide has a molecular weight of 383.42 g/mol, XLogP of 4.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(aminomethylidene)-N'-(2,4-difluorophenyl)-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboximidamide is sourced from PubChem (CID 143873039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).