2-(2-amino-2-sulfanylideneethyl)-N-ethyl-N-(3-methylphenyl)benzamide

C18H20N2OS — CID 94806445

IUPAC2-(2-amino-2-sulfanylideneethyl)-N-ethyl-N-(3-methylphenyl)benzamide
SMILESCCN(C(=O)c1ccccc1CC(N)=S)c1cccc(C)c1
InChIInChI=1S/C18H20N2OS/c1-3-20(15-9-6-7-13(2)11-15)18(21)16-10-5-4-8-14(16)12-17(19)22/h4-11H,3,12H2,1-2H3,(H2,19,22)
InChIKeyULCNUQXTYRGYNB-UHFFFAOYSA-N
MW312.44 g/mol
LogP3.49
Rot. Bonds5

About 2-(2-amino-2-sulfanylideneethyl)-N-ethyl-N-(3-methylphenyl)benzamide

2-(2-amino-2-sulfanylideneethyl)-N-ethyl-N-(3-methylphenyl)benzamide (PubChem CID 94806445) has the molecular formula C18H20N2OS and a molecular weight of 312.44 g/mol. Its IUPAC name is 2-(2-amino-2-sulfanylideneethyl)-N-ethyl-N-(3-methylphenyl)benzamide.

Molecular Properties

Compound Name2-(2-amino-2-sulfanylideneethyl)-N-ethyl-N-(3-methylphenyl)benzamide
PubChem CID94806445
Molecular FormulaC18H20N2OS
Molecular Weight312.44 g/mol
Exact Mass312.13
IUPAC Name2-(2-amino-2-sulfanylideneethyl)-N-ethyl-N-(3-methylphenyl)benzamide
SMILESCCN(C(=O)c1ccccc1CC(N)=S)c1cccc(C)c1
InChIInChI=1S/C18H20N2OS/c1-3-20(15-9-6-7-13(2)11-15)18(21)16-10-5-4-8-14(16)12-17(19)22/h4-11H,3,12H2,1-2H3,(H2,19,22)
InChIKeyULCNUQXTYRGYNB-UHFFFAOYSA-N
XLogP3.49
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(2-amino-2-sulfanylideneethyl)-N'-ethyl-N'-(3-methylphenyl)oxamide
CID 61103383
N-ethyl-3-fluoro-2-hydrazinyl-N-(3-methylphenyl)benzamide
CID 62660273
2-bromo-N-ethyl-N-(3-methylphenyl)-5-sulfanylbenzamide
CID 107023751
3-amino-N-ethyl-N-(3-methylphenyl)propanamide
CID 22692119
N-(2-aminobenzoyl)-N'-ethyl-N'-(3-methylphenyl)oxamide
CID 108529447
N-ethyl-4-fluoro-2-methyl-N-(3-methylphenyl)benzamide
CID 115745612
1-ethyl-1-(3-methylphenyl)-3-[2-(2-methylphenyl)ethyl]urea
CID 108899788
N-ethyl-N,2-bis(3-methylphenyl)acetamide
CID 113099036
6-amino-N-ethyl-N-(3-methylphenyl)pyridazine-3-carboxamide
CID 55041795
N-ethyl-N-(3-methylphenyl)-3-[(2-methylphenyl)methylamino]propanamide
CID 109019406
5-amino-N-ethyl-2-methoxy-N-(3-methylphenyl)benzamide
CID 61104661
N-ethyl-N-(3-methylphenyl)-4-sulfanylbenzamide
CID 107023760

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-2-sulfanylideneethyl)-N-ethyl-N-(3-methylphenyl)benzamide?
The IUPAC name of 2-(2-amino-2-sulfanylideneethyl)-N-ethyl-N-(3-methylphenyl)benzamide (CID 94806445) is 2-(2-amino-2-sulfanylideneethyl)-N-ethyl-N-(3-methylphenyl)benzamide.
What is the SMILES notation for 2-(2-amino-2-sulfanylideneethyl)-N-ethyl-N-(3-methylphenyl)benzamide?
The canonical SMILES for 2-(2-amino-2-sulfanylideneethyl)-N-ethyl-N-(3-methylphenyl)benzamide is CCN(C(=O)c1ccccc1CC(N)=S)c1cccc(C)c1.
What is the InChIKey of 2-(2-amino-2-sulfanylideneethyl)-N-ethyl-N-(3-methylphenyl)benzamide?
The InChIKey is ULCNUQXTYRGYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2OS/c1-3-20(15-9-6-7-13(2)11-15)18(21)16-10-5-4-8-14(16)12-17(19)22/h4-11H,3,12H2,1-2H3,(H2,19,22).
What are the key properties of 2-(2-amino-2-sulfanylideneethyl)-N-ethyl-N-(3-methylphenyl)benzamide?
2-(2-amino-2-sulfanylideneethyl)-N-ethyl-N-(3-methylphenyl)benzamide has a molecular weight of 312.44 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-2-sulfanylideneethyl)-N-ethyl-N-(3-methylphenyl)benzamide is sourced from PubChem (CID 94806445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).