N-(2-amino-2-sulfanylideneethyl)-N'-[(2-fluorophenyl)methyl]-N'-methyloxamide

C12H14FN3O2S — CID 61412898

IUPACN-(2-amino-2-sulfanylideneethyl)-N'-[(2-fluorophenyl)methyl]-N'-methyloxamide
SMILESCN(Cc1ccccc1F)C(=O)C(=O)NCC(N)=S
InChIInChI=1S/C12H14FN3O2S/c1-16(7-8-4-2-3-5-9(8)13)12(18)11(17)15-6-10(14)19/h2-5H,6-7H2,1H3,(H2,14,19)(H,15,17)
InChIKeyKNSRFJASRSVDQF-UHFFFAOYSA-N
MW283.33 g/mol
LogP0.19
Rot. Bonds4

About N-(2-amino-2-sulfanylideneethyl)-N'-[(2-fluorophenyl)methyl]-N'-methyloxamide

N-(2-amino-2-sulfanylideneethyl)-N'-[(2-fluorophenyl)methyl]-N'-methyloxamide (PubChem CID 61412898) has the molecular formula C12H14FN3O2S and a molecular weight of 283.33 g/mol. Its IUPAC name is N-(2-amino-2-sulfanylideneethyl)-N'-[(2-fluorophenyl)methyl]-N'-methyloxamide.

Molecular Properties

Compound NameN-(2-amino-2-sulfanylideneethyl)-N'-[(2-fluorophenyl)methyl]-N'-methyloxamide
PubChem CID61412898
Molecular FormulaC12H14FN3O2S
Molecular Weight283.33 g/mol
Exact Mass283.08
IUPAC NameN-(2-amino-2-sulfanylideneethyl)-N'-[(2-fluorophenyl)methyl]-N'-methyloxamide
SMILESCN(Cc1ccccc1F)C(=O)C(=O)NCC(N)=S
InChIInChI=1S/C12H14FN3O2S/c1-16(7-8-4-2-3-5-9(8)13)12(18)11(17)15-6-10(14)19/h2-5H,6-7H2,1H3,(H2,14,19)(H,15,17)
InChIKeyKNSRFJASRSVDQF-UHFFFAOYSA-N
XLogP0.19
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-amino-2-sulfanylideneethyl)-N'-methyl-N'-[(2-methylphenyl)methyl]oxamide
CID 61411474
4-carbamothioyl-N-[(2-fluorophenyl)methyl]-N-methylbenzamide
CID 55729757
(2-fluorophenyl)methyl-methylcarbamic acid
CID 115171049
N-[(2-fluorophenyl)methyl]-N-methylbenzamide
CID 60628244
N-(3-amino-3-sulfanylidenepropyl)-3-[(2-fluorophenyl)methyl-methylamino]-N-methylpropanamide
CID 61412837
N-[(2-fluorophenyl)methyl]-N-methylcarbamoyl chloride
CID 79886378
N-(2-aminoethyl)-N'-methyl-N'-[(2-methylphenyl)methyl]oxamide
CID 43575591
1-carbamothioyl-N-[(2-fluorophenyl)methyl]-N-methylcyclobutane-1-carboxamide
CID 80589290
3-[2-(dimethylamino)ethyl]-1-[(2-fluorophenyl)methyl]-1-methylthiourea
CID 8771034
N'-butyl-N-[(2-fluorophenyl)methyl]-N'-methyloxamide
CID 108528538
3-[(2-fluorophenyl)methyl-methylamino]propanamide
CID 60647903
2-amino-1-[(2-fluorophenyl)methyl]-1-methylguanidine
CID 77053904

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-sulfanylideneethyl)-N'-[(2-fluorophenyl)methyl]-N'-methyloxamide?
The IUPAC name of N-(2-amino-2-sulfanylideneethyl)-N'-[(2-fluorophenyl)methyl]-N'-methyloxamide (CID 61412898) is N-(2-amino-2-sulfanylideneethyl)-N'-[(2-fluorophenyl)methyl]-N'-methyloxamide.
What is the SMILES notation for N-(2-amino-2-sulfanylideneethyl)-N'-[(2-fluorophenyl)methyl]-N'-methyloxamide?
The canonical SMILES for N-(2-amino-2-sulfanylideneethyl)-N'-[(2-fluorophenyl)methyl]-N'-methyloxamide is CN(Cc1ccccc1F)C(=O)C(=O)NCC(N)=S.
What is the InChIKey of N-(2-amino-2-sulfanylideneethyl)-N'-[(2-fluorophenyl)methyl]-N'-methyloxamide?
The InChIKey is KNSRFJASRSVDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O2S/c1-16(7-8-4-2-3-5-9(8)13)12(18)11(17)15-6-10(14)19/h2-5H,6-7H2,1H3,(H2,14,19)(H,15,17).
What are the key properties of N-(2-amino-2-sulfanylideneethyl)-N'-[(2-fluorophenyl)methyl]-N'-methyloxamide?
N-(2-amino-2-sulfanylideneethyl)-N'-[(2-fluorophenyl)methyl]-N'-methyloxamide has a molecular weight of 283.33 g/mol, XLogP of 0.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-sulfanylideneethyl)-N'-[(2-fluorophenyl)methyl]-N'-methyloxamide is sourced from PubChem (CID 61412898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).