N-(2-amino-2-sulfanylideneethyl)-N'-methyl-N'-[(2-methylphenyl)methyl]oxamide

C13H17N3O2S — CID 61411474

IUPACN-(2-amino-2-sulfanylideneethyl)-N'-methyl-N'-[(2-methylphenyl)methyl]oxamide
SMILESCc1ccccc1CN(C)C(=O)C(=O)NCC(N)=S
InChIInChI=1S/C13H17N3O2S/c1-9-5-3-4-6-10(9)8-16(2)13(18)12(17)15-7-11(14)19/h3-6H,7-8H2,1-2H3,(H2,14,19)(H,15,17)
InChIKeyXOOWFRPOBZRDKB-UHFFFAOYSA-N
MW279.37 g/mol
LogP0.36
Rot. Bonds4

About N-(2-amino-2-sulfanylideneethyl)-N'-methyl-N'-[(2-methylphenyl)methyl]oxamide

N-(2-amino-2-sulfanylideneethyl)-N'-methyl-N'-[(2-methylphenyl)methyl]oxamide (PubChem CID 61411474) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is N-(2-amino-2-sulfanylideneethyl)-N'-methyl-N'-[(2-methylphenyl)methyl]oxamide.

Molecular Properties

Compound NameN-(2-amino-2-sulfanylideneethyl)-N'-methyl-N'-[(2-methylphenyl)methyl]oxamide
PubChem CID61411474
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC NameN-(2-amino-2-sulfanylideneethyl)-N'-methyl-N'-[(2-methylphenyl)methyl]oxamide
SMILESCc1ccccc1CN(C)C(=O)C(=O)NCC(N)=S
InChIInChI=1S/C13H17N3O2S/c1-9-5-3-4-6-10(9)8-16(2)13(18)12(17)15-7-11(14)19/h3-6H,7-8H2,1-2H3,(H2,14,19)(H,15,17)
InChIKeyXOOWFRPOBZRDKB-UHFFFAOYSA-N
XLogP0.36
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 50.36
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'-[(2-fluorophenyl)methyl]-N'-methyloxamide
CID 61412898
N-(2-aminoethyl)-N'-methyl-N'-[(2-methylphenyl)methyl]oxamide
CID 43575591
N-(2-amino-2-sulfanylideneethyl)-N'-[(3-bromophenyl)methyl]-N'-methyloxamide
CID 61416166
3-amino-3-hydroxyimino-N-methyl-N-[(2-methylphenyl)methyl]propanamide
CID 55135540
1,3-dimethyl-1-[(2-methylphenyl)methyl]urea
CID 23563161
3-[methyl-[(2-methylphenyl)methyl]amino]-3-oxopropanoic acid
CID 62231590
1-methyl-1-[(2-methylphenyl)methyl]-3-propylthiourea
CID 115570910
N-(2-amino-2-sulfanylideneethyl)-N'-butyl-N'-phenyloxamide
CID 64591948
2-hydroxy-N-methyl-N-[(2-methylphenyl)methyl]acetamide
CID 16769161
N-[4-(cyanomethyl)phenyl]-N'-methyl-N'-[(2-methylphenyl)methyl]oxamide
CID 75416439
4-hydroxy-N-methyl-N-[(2-methylphenyl)methyl]benzamide
CID 60631099
1-carbamothioyl-N,3-dimethyl-N-[(2-methylphenyl)methyl]cyclobutane-1-carboxamide
CID 80588928

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-sulfanylideneethyl)-N'-methyl-N'-[(2-methylphenyl)methyl]oxamide?
The IUPAC name of N-(2-amino-2-sulfanylideneethyl)-N'-methyl-N'-[(2-methylphenyl)methyl]oxamide (CID 61411474) is N-(2-amino-2-sulfanylideneethyl)-N'-methyl-N'-[(2-methylphenyl)methyl]oxamide.
What is the SMILES notation for N-(2-amino-2-sulfanylideneethyl)-N'-methyl-N'-[(2-methylphenyl)methyl]oxamide?
The canonical SMILES for N-(2-amino-2-sulfanylideneethyl)-N'-methyl-N'-[(2-methylphenyl)methyl]oxamide is Cc1ccccc1CN(C)C(=O)C(=O)NCC(N)=S.
What is the InChIKey of N-(2-amino-2-sulfanylideneethyl)-N'-methyl-N'-[(2-methylphenyl)methyl]oxamide?
The InChIKey is XOOWFRPOBZRDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-9-5-3-4-6-10(9)8-16(2)13(18)12(17)15-7-11(14)19/h3-6H,7-8H2,1-2H3,(H2,14,19)(H,15,17).
What are the key properties of N-(2-amino-2-sulfanylideneethyl)-N'-methyl-N'-[(2-methylphenyl)methyl]oxamide?
N-(2-amino-2-sulfanylideneethyl)-N'-methyl-N'-[(2-methylphenyl)methyl]oxamide has a molecular weight of 279.37 g/mol, XLogP of 0.36, 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'-methyl-N'-[(2-methylphenyl)methyl]oxamide is sourced from PubChem (CID 61411474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).