N'-(2-amino-2-sulfanylideneethyl)-N-[2-(4-chlorophenyl)ethyl]oxamide

C12H14ClN3O2S — CID 61380460

IUPACN'-(2-amino-2-sulfanylideneethyl)-N-[2-(4-chlorophenyl)ethyl]oxamide
SMILESNC(=S)CNC(=O)C(=O)NCCc1ccc(Cl)cc1
InChIInChI=1S/C12H14ClN3O2S/c13-9-3-1-8(2-4-9)5-6-15-11(17)12(18)16-7-10(14)19/h1-4H,5-7H2,(H2,14,19)(H,15,17)(H,16,18)
InChIKeyFNQCSDBEIJVMKD-UHFFFAOYSA-N
MW299.78 g/mol
LogP0.40
Rot. Bonds5

About N'-(2-amino-2-sulfanylideneethyl)-N-[2-(4-chlorophenyl)ethyl]oxamide

N'-(2-amino-2-sulfanylideneethyl)-N-[2-(4-chlorophenyl)ethyl]oxamide (PubChem CID 61380460) has the molecular formula C12H14ClN3O2S and a molecular weight of 299.78 g/mol. Its IUPAC name is N'-(2-amino-2-sulfanylideneethyl)-N-[2-(4-chlorophenyl)ethyl]oxamide.

Molecular Properties

Compound NameN'-(2-amino-2-sulfanylideneethyl)-N-[2-(4-chlorophenyl)ethyl]oxamide
PubChem CID61380460
Molecular FormulaC12H14ClN3O2S
Molecular Weight299.78 g/mol
Exact Mass299.05
IUPAC NameN'-(2-amino-2-sulfanylideneethyl)-N-[2-(4-chlorophenyl)ethyl]oxamide
SMILESNC(=S)CNC(=O)C(=O)NCCc1ccc(Cl)cc1
InChIInChI=1S/C12H14ClN3O2S/c13-9-3-1-8(2-4-9)5-6-15-11(17)12(18)16-7-10(14)19/h1-4H,5-7H2,(H2,14,19)(H,15,17)(H,16,18)
InChIKeyFNQCSDBEIJVMKD-UHFFFAOYSA-N
XLogP0.40
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.78
LogP ≤ 50.40
H-Bond Donors ≤ 53
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-[(4-chlorophenyl)methyl]oxamide
CID 43316414
N-[2-(4-chlorophenyl)ethyl]-N'-(cyanomethyl)oxamide
CID 61380619
2-(4-chlorophenyl)ethylcarbamic acid
CID 57014413
N-(2-amino-2-sulfanylideneethyl)-N'-(2,5-dichlorophenyl)oxamide
CID 43316125
N-[2-(4-chlorophenyl)ethyl]-N'-[(2-chlorophenyl)methyl]oxamide
CID 18588832
N-[2-(4-chlorophenyl)ethyl]-2-hydroxyacetamide
CID 16769436
(2R)-2-amino-N-[2-(4-chlorophenyl)ethyl]propanamide
CID 78973575
N-(3-amino-3-sulfanylidenepropyl)-2-(4-chlorophenyl)acetamide
CID 62667824
N'-[2-(4-chlorophenyl)ethyl]-N-(3-ethoxypropyl)oxamide
CID 125144861
1-carbamothioyl-N-[2-(4-chlorophenyl)ethyl]-3-methylcyclobutane-1-carboxamide
CID 80589204
N'-(4-tert-butylphenyl)-N-[2-(4-chlorophenyl)ethyl]oxamide
CID 108985809
3-(4-chlorophenyl)-N-[2-(4-methylphenyl)ethyl]-2-oxopropanamide
CID 146701430

Frequently Asked Questions

What is the IUPAC name of N'-(2-amino-2-sulfanylideneethyl)-N-[2-(4-chlorophenyl)ethyl]oxamide?
The IUPAC name of N'-(2-amino-2-sulfanylideneethyl)-N-[2-(4-chlorophenyl)ethyl]oxamide (CID 61380460) is N'-(2-amino-2-sulfanylideneethyl)-N-[2-(4-chlorophenyl)ethyl]oxamide.
What is the SMILES notation for N'-(2-amino-2-sulfanylideneethyl)-N-[2-(4-chlorophenyl)ethyl]oxamide?
The canonical SMILES for N'-(2-amino-2-sulfanylideneethyl)-N-[2-(4-chlorophenyl)ethyl]oxamide is NC(=S)CNC(=O)C(=O)NCCc1ccc(Cl)cc1.
What is the InChIKey of N'-(2-amino-2-sulfanylideneethyl)-N-[2-(4-chlorophenyl)ethyl]oxamide?
The InChIKey is FNQCSDBEIJVMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O2S/c13-9-3-1-8(2-4-9)5-6-15-11(17)12(18)16-7-10(14)19/h1-4H,5-7H2,(H2,14,19)(H,15,17)(H,16,18).
What are the key properties of N'-(2-amino-2-sulfanylideneethyl)-N-[2-(4-chlorophenyl)ethyl]oxamide?
N'-(2-amino-2-sulfanylideneethyl)-N-[2-(4-chlorophenyl)ethyl]oxamide has a molecular weight of 299.78 g/mol, XLogP of 0.40, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-amino-2-sulfanylideneethyl)-N-[2-(4-chlorophenyl)ethyl]oxamide is sourced from PubChem (CID 61380460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).