2-(dimethylamino)-2-(1H-pyrrol-2-yl)ethanethioamide

C8H13N3S — CID 84758225

IUPAC2-(dimethylamino)-2-(1H-pyrrol-2-yl)ethanethioamide
SMILESCN(C)C(C(N)=S)c1ccc[nH]1
InChIInChI=1S/C8H13N3S/c1-11(2)7(8(9)12)6-4-3-5-10-6/h3-5,7,10H,1-2H3,(H2,9,12)
InChIKeyALGXYVHUMKVYTA-UHFFFAOYSA-N
MW183.28 g/mol
LogP0.90
Rot. Bonds3

About 2-(dimethylamino)-2-(1H-pyrrol-2-yl)ethanethioamide

2-(dimethylamino)-2-(1H-pyrrol-2-yl)ethanethioamide (PubChem CID 84758225) has the molecular formula C8H13N3S and a molecular weight of 183.28 g/mol. Its IUPAC name is 2-(dimethylamino)-2-(1H-pyrrol-2-yl)ethanethioamide.

Molecular Properties

Compound Name2-(dimethylamino)-2-(1H-pyrrol-2-yl)ethanethioamide
PubChem CID84758225
Molecular FormulaC8H13N3S
Molecular Weight183.28 g/mol
Exact Mass183.08
IUPAC Name2-(dimethylamino)-2-(1H-pyrrol-2-yl)ethanethioamide
SMILESCN(C)C(C(N)=S)c1ccc[nH]1
InChIInChI=1S/C8H13N3S/c1-11(2)7(8(9)12)6-4-3-5-10-6/h3-5,7,10H,1-2H3,(H2,9,12)
InChIKeyALGXYVHUMKVYTA-UHFFFAOYSA-N
XLogP0.90
TPSA45.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.28
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[butyl(methyl)amino]-2-(1H-pyrrol-2-yl)ethanethioamide
CID 84749884
2-(N-methylanilino)-2-(1H-pyrrol-2-yl)acetic acid
CID 84748784
2-amino-N,N-dimethyl-2-(1H-pyrrol-2-yl)acetamide
CID 116850119
2-(1-iodoethyl)-1H-pyrrole
CID 152827752
2-(dimethylamino)-2-(1H-pyrrol-2-yl)acetaldehyde
CID 116908648
N,N-dimethyl-1-(1H-pyrrol-2-yl)butane-1,4-diamine
CID 116905151
carbamodithioic acid;2-methyl-1H-pyrrole
CID 175439085
3-[[carboxy(1H-pyrrol-2-yl)methyl]-methylamino]propanoic acid
CID 84748122
3-amino-N,N-dimethyl-3-(1H-pyrrol-2-yl)propanamide
CID 116850307
2-(dimethylamino)-2-(5-methoxy-1H-indol-3-yl)ethanethioamide
CID 84749835
(1S)-1-(1H-pyrrol-2-yl)butan-1-amine
CID 96637438
2-[[2-amino-1-(1H-pyrrol-2-yl)ethyl]-methylamino]ethanol
CID 82040464

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-2-(1H-pyrrol-2-yl)ethanethioamide?
The IUPAC name of 2-(dimethylamino)-2-(1H-pyrrol-2-yl)ethanethioamide (CID 84758225) is 2-(dimethylamino)-2-(1H-pyrrol-2-yl)ethanethioamide.
What is the SMILES notation for 2-(dimethylamino)-2-(1H-pyrrol-2-yl)ethanethioamide?
The canonical SMILES for 2-(dimethylamino)-2-(1H-pyrrol-2-yl)ethanethioamide is CN(C)C(C(N)=S)c1ccc[nH]1.
What is the InChIKey of 2-(dimethylamino)-2-(1H-pyrrol-2-yl)ethanethioamide?
The InChIKey is ALGXYVHUMKVYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3S/c1-11(2)7(8(9)12)6-4-3-5-10-6/h3-5,7,10H,1-2H3,(H2,9,12).
What are the key properties of 2-(dimethylamino)-2-(1H-pyrrol-2-yl)ethanethioamide?
2-(dimethylamino)-2-(1H-pyrrol-2-yl)ethanethioamide has a molecular weight of 183.28 g/mol, XLogP of 0.90, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-2-(1H-pyrrol-2-yl)ethanethioamide is sourced from PubChem (CID 84758225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).