2-(dipropylamino)-2-(4-nitrophenyl)ethanethioamide

C14H21N3O2S — CID 84758068

IUPAC2-(dipropylamino)-2-(4-nitrophenyl)ethanethioamide
SMILESCCCN(CCC)C(C(N)=S)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H21N3O2S/c1-3-9-16(10-4-2)13(14(15)20)11-5-7-12(8-6-11)17(18)19/h5-8,13H,3-4,9-10H2,1-2H3,(H2,15,20)
InChIKeyFBENSAUVZDDMOL-UHFFFAOYSA-N
MW295.41 g/mol
LogP3.04
Rot. Bonds8

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

2-(dipropylamino)-2-(4-nitrophenyl)ethanethioamide (PubChem CID 84758068) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is 2-(dipropylamino)-2-(4-nitrophenyl)ethanethioamide.

Molecular Properties

Compound Name2-(dipropylamino)-2-(4-nitrophenyl)ethanethioamide
PubChem CID84758068
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name2-(dipropylamino)-2-(4-nitrophenyl)ethanethioamide
SMILESCCCN(CCC)C(C(N)=S)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H21N3O2S/c1-3-9-16(10-4-2)13(14(15)20)11-5-7-12(8-6-11)17(18)19/h5-8,13H,3-4,9-10H2,1-2H3,(H2,15,20)
InChIKeyFBENSAUVZDDMOL-UHFFFAOYSA-N
XLogP3.04
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 53.04
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-[butyl(ethyl)amino]-2-(4-nitrophenyl)ethanethioamide
CID 84758101
2-[ethyl(2-hydroxyethyl)amino]-2-(4-nitrophenyl)ethanethioamide
CID 84749471
2-(dimethylamino)-2-(4-nitrophenyl)ethanethioamide
CID 84749796
1-(dimethylamino)-1-(4-nitrophenyl)butan-2-one
CID 67724931
tetraethyl 2-(4-nitrophenyl)propane-1,1,3,3-tetracarboxylate
CID 16744629
ethyl 2-fluoro-2-(4-nitrophenyl)acetate
CID 132529905
ethyl 2-iodo-2-(4-methylphenyl)acetate;ethyl 2-iodo-2-(4-nitrophenyl)acetate
CID 175560119
ethyl (2S,3R)-2,3-dihydroxy-3-(4-nitrophenyl)propanoate
CID 11149499
diethyl 2-[4-(4-nitrophenyl)phenyl]propanedioate
CID 59464037
1-(3-nitrophenyl)-N,N-dipropylethane-1,2-diamine
CID 82042716
ethyl 2-(2-aminoethoxy)-2-(4-nitrophenyl)acetate
CID 175070087
2-[ethyl(2-hydroxyethyl)amino]-2-(4-nitrophenyl)acetonitrile
CID 84757401

Frequently Asked Questions

What is the IUPAC name of 2-(dipropylamino)-2-(4-nitrophenyl)ethanethioamide?
The IUPAC name of 2-(dipropylamino)-2-(4-nitrophenyl)ethanethioamide (CID 84758068) is 2-(dipropylamino)-2-(4-nitrophenyl)ethanethioamide.
What is the SMILES notation for 2-(dipropylamino)-2-(4-nitrophenyl)ethanethioamide?
The canonical SMILES for 2-(dipropylamino)-2-(4-nitrophenyl)ethanethioamide is CCCN(CCC)C(C(N)=S)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(dipropylamino)-2-(4-nitrophenyl)ethanethioamide?
The InChIKey is FBENSAUVZDDMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-3-9-16(10-4-2)13(14(15)20)11-5-7-12(8-6-11)17(18)19/h5-8,13H,3-4,9-10H2,1-2H3,(H2,15,20).
What are the key properties of 2-(dipropylamino)-2-(4-nitrophenyl)ethanethioamide?
2-(dipropylamino)-2-(4-nitrophenyl)ethanethioamide has a molecular weight of 295.41 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dipropylamino)-2-(4-nitrophenyl)ethanethioamide is sourced from PubChem (CID 84758068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).