O-(4-fluorophenyl) N-[4-(aminomethyl)phenyl]-N-(4-fluorophenoxy)carbothioylcarbamothioate

C21H16F2N2O2S2 — CID 86296237

IUPACO-(4-fluorophenyl) N-[4-(aminomethyl)phenyl]-N-(4-fluorophenoxy)carbothioylcarbamothioate
SMILESNCc1ccc(N(C(=S)Oc2ccc(F)cc2)C(=S)Oc2ccc(F)cc2)cc1
InChIInChI=1S/C21H16F2N2O2S2/c22-15-3-9-18(10-4-15)26-20(28)25(17-7-1-14(13-24)2-8-17)21(29)27-19-11-5-16(23)6-12-19/h1-12H,13,24H2
InChIKeyVQWUERUCFOEWAL-UHFFFAOYSA-N
MW430.50 g/mol
LogP4.96
Rot. Bonds4

About O-(4-fluorophenyl) N-[4-(aminomethyl)phenyl]-N-(4-fluorophenoxy)carbothioylcarbamothioate

O-(4-fluorophenyl) N-[4-(aminomethyl)phenyl]-N-(4-fluorophenoxy)carbothioylcarbamothioate (PubChem CID 86296237) has the molecular formula C21H16F2N2O2S2 and a molecular weight of 430.50 g/mol. Its IUPAC name is O-(4-fluorophenyl) N-[4-(aminomethyl)phenyl]-N-(4-fluorophenoxy)carbothioylcarbamothioate.

Molecular Properties

Compound NameO-(4-fluorophenyl) N-[4-(aminomethyl)phenyl]-N-(4-fluorophenoxy)carbothioylcarbamothioate
PubChem CID86296237
Molecular FormulaC21H16F2N2O2S2
Molecular Weight430.50 g/mol
Exact Mass430.06
IUPAC NameO-(4-fluorophenyl) N-[4-(aminomethyl)phenyl]-N-(4-fluorophenoxy)carbothioylcarbamothioate
SMILESNCc1ccc(N(C(=S)Oc2ccc(F)cc2)C(=S)Oc2ccc(F)cc2)cc1
InChIInChI=1S/C21H16F2N2O2S2/c22-15-3-9-18(10-4-15)26-20(28)25(17-7-1-14(13-24)2-8-17)21(29)27-19-11-5-16(23)6-12-19/h1-12H,13,24H2
InChIKeyVQWUERUCFOEWAL-UHFFFAOYSA-N
XLogP4.96
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-(4-fluorophenyl) N-[4-(aminomethyl)phenyl]-N-(4-fluorophenoxy)carbothioylcarbamothioate?
The IUPAC name of O-(4-fluorophenyl) N-[4-(aminomethyl)phenyl]-N-(4-fluorophenoxy)carbothioylcarbamothioate (CID 86296237) is O-(4-fluorophenyl) N-[4-(aminomethyl)phenyl]-N-(4-fluorophenoxy)carbothioylcarbamothioate.
What is the SMILES notation for O-(4-fluorophenyl) N-[4-(aminomethyl)phenyl]-N-(4-fluorophenoxy)carbothioylcarbamothioate?
The canonical SMILES for O-(4-fluorophenyl) N-[4-(aminomethyl)phenyl]-N-(4-fluorophenoxy)carbothioylcarbamothioate is NCc1ccc(N(C(=S)Oc2ccc(F)cc2)C(=S)Oc2ccc(F)cc2)cc1.
What is the InChIKey of O-(4-fluorophenyl) N-[4-(aminomethyl)phenyl]-N-(4-fluorophenoxy)carbothioylcarbamothioate?
The InChIKey is VQWUERUCFOEWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N2O2S2/c22-15-3-9-18(10-4-15)26-20(28)25(17-7-1-14(13-24)2-8-17)21(29)27-19-11-5-16(23)6-12-19/h1-12H,13,24H2.
What are the key properties of O-(4-fluorophenyl) N-[4-(aminomethyl)phenyl]-N-(4-fluorophenoxy)carbothioylcarbamothioate?
O-(4-fluorophenyl) N-[4-(aminomethyl)phenyl]-N-(4-fluorophenoxy)carbothioylcarbamothioate has a molecular weight of 430.50 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-(4-fluorophenyl) N-[4-(aminomethyl)phenyl]-N-(4-fluorophenoxy)carbothioylcarbamothioate is sourced from PubChem (CID 86296237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).