2-(dimethylamino)-2-(4-nitrophenyl)ethanethioamide

C10H13N3O2S — CID 84749796

IUPAC2-(dimethylamino)-2-(4-nitrophenyl)ethanethioamide
SMILESCN(C)C(C(N)=S)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H13N3O2S/c1-12(2)9(10(11)16)7-3-5-8(6-4-7)13(14)15/h3-6,9H,1-2H3,(H2,11,16)
InChIKeyLICRDDZPZLKFAL-UHFFFAOYSA-N
MW239.30 g/mol
LogP1.48
Rot. Bonds4

About 2-(dimethylamino)-2-(4-nitrophenyl)ethanethioamide

2-(dimethylamino)-2-(4-nitrophenyl)ethanethioamide (PubChem CID 84749796) has the molecular formula C10H13N3O2S and a molecular weight of 239.30 g/mol. Its IUPAC name is 2-(dimethylamino)-2-(4-nitrophenyl)ethanethioamide.

Molecular Properties

Compound Name2-(dimethylamino)-2-(4-nitrophenyl)ethanethioamide
PubChem CID84749796
Molecular FormulaC10H13N3O2S
Molecular Weight239.30 g/mol
Exact Mass239.07
IUPAC Name2-(dimethylamino)-2-(4-nitrophenyl)ethanethioamide
SMILESCN(C)C(C(N)=S)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H13N3O2S/c1-12(2)9(10(11)16)7-3-5-8(6-4-7)13(14)15/h3-6,9H,1-2H3,(H2,11,16)
InChIKeyLICRDDZPZLKFAL-UHFFFAOYSA-N
XLogP1.48
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(dipropylamino)-2-(4-nitrophenyl)ethanethioamide
CID 84758068
2-[ethyl(2-hydroxyethyl)amino]-2-(4-nitrophenyl)ethanethioamide
CID 84749471
2-[butyl(ethyl)amino]-2-(4-nitrophenyl)ethanethioamide
CID 84758101
1-(dimethylamino)-1-(4-nitrophenyl)butan-2-one
CID 67724931
1-(1-iodoethyl)-4-nitrobenzene
CID 16663559
bis(dimethylamino)phosphoryl-(4-nitrophenyl)methanol
CID 11616219
(1S,2S)-2-(dimethylamino)-1-(4-nitrophenyl)propane-1,3-diol
CID 2063355
bis(4-nitrophenyl)methanol
CID 12768612
1-amino-1-(4-nitrophenyl)propan-2-ol
CID 55268505
2-methyl-2-[1-(4-nitrophenyl)ethylamino]propanamide
CID 61219970
dimethyl 2-(4-nitrophenyl)propanedioate
CID 2764303
2,3-dihydroxy-3-(4-nitrophenyl)propanamide
CID 171868264

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-2-(4-nitrophenyl)ethanethioamide?
The IUPAC name of 2-(dimethylamino)-2-(4-nitrophenyl)ethanethioamide (CID 84749796) is 2-(dimethylamino)-2-(4-nitrophenyl)ethanethioamide.
What is the SMILES notation for 2-(dimethylamino)-2-(4-nitrophenyl)ethanethioamide?
The canonical SMILES for 2-(dimethylamino)-2-(4-nitrophenyl)ethanethioamide is CN(C)C(C(N)=S)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(dimethylamino)-2-(4-nitrophenyl)ethanethioamide?
The InChIKey is LICRDDZPZLKFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2S/c1-12(2)9(10(11)16)7-3-5-8(6-4-7)13(14)15/h3-6,9H,1-2H3,(H2,11,16).
What are the key properties of 2-(dimethylamino)-2-(4-nitrophenyl)ethanethioamide?
2-(dimethylamino)-2-(4-nitrophenyl)ethanethioamide has a molecular weight of 239.30 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-2-(4-nitrophenyl)ethanethioamide is sourced from PubChem (CID 84749796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).