2-(5-nitrothiophen-2-yl)-2-pyrrolidin-1-ylethanethioamide

C10H13N3O2S2 — CID 84749217

IUPAC2-(5-nitrothiophen-2-yl)-2-pyrrolidin-1-ylethanethioamide
SMILESNC(=S)C(c1ccc([N+](=O)[O-])s1)N1CCCC1
InChIInChI=1S/C10H13N3O2S2/c11-10(16)9(12-5-1-2-6-12)7-3-4-8(17-7)13(14)15/h3-4,9H,1-2,5-6H2,(H2,11,16)
InChIKeyWCFMBYYSHKJJEB-UHFFFAOYSA-N
MW271.37 g/mol
LogP2.08
Rot. Bonds4

About 2-(5-nitrothiophen-2-yl)-2-pyrrolidin-1-ylethanethioamide

2-(5-nitrothiophen-2-yl)-2-pyrrolidin-1-ylethanethioamide (PubChem CID 84749217) has the molecular formula C10H13N3O2S2 and a molecular weight of 271.37 g/mol. Its IUPAC name is 2-(5-nitrothiophen-2-yl)-2-pyrrolidin-1-ylethanethioamide.

Molecular Properties

Compound Name2-(5-nitrothiophen-2-yl)-2-pyrrolidin-1-ylethanethioamide
PubChem CID84749217
Molecular FormulaC10H13N3O2S2
Molecular Weight271.37 g/mol
Exact Mass271.04
IUPAC Name2-(5-nitrothiophen-2-yl)-2-pyrrolidin-1-ylethanethioamide
SMILESNC(=S)C(c1ccc([N+](=O)[O-])s1)N1CCCC1
InChIInChI=1S/C10H13N3O2S2/c11-10(16)9(12-5-1-2-6-12)7-3-4-8(17-7)13(14)15/h3-4,9H,1-2,5-6H2,(H2,11,16)
InChIKeyWCFMBYYSHKJJEB-UHFFFAOYSA-N
XLogP2.08
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.37
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(azepan-1-yl)-2-(5-nitrothiophen-2-yl)acetic acid
CID 84748689
2-(4-ethylpiperazin-1-yl)-2-(5-nitrothiophen-2-yl)acetic acid
CID 84748705
2-(3-nitrophenyl)-2-piperidin-1-ylethanethioamide
CID 84749908
2-(1,4-diazepan-1-yl)-2-(4-nitrophenyl)ethanethioamide
CID 84749957
2-(1,4-diazepan-1-yl)-2-(5-nitrothiophen-2-yl)acetonitrile
CID 84757769
(2R)-2-amino-2-(5-nitrothiophen-2-yl)ethanol;hydrochloride
CID 171216766
(S)-cyclopropyl-(5-nitrothiophen-2-yl)methanamine
CID 130673381
1-[(1S)-2-fluoro-1-(5-nitrothiophen-2-yl)ethyl]piperazine
CID 171284439
(R)-cyclohexyl-(5-nitrothiophen-2-yl)methanamine
CID 131624660
1-[(1S)-2-fluoro-1-(5-nitrothiophen-2-yl)ethyl]piperazine;dihydrochloride
CID 171284440
(1R)-2,2-difluoro-1-(5-nitrothiophen-2-yl)ethanamine;hydrochloride
CID 171251968
(S)-cyclopropyl-(5-nitrothiophen-2-yl)methanamine;hydrochloride
CID 171236387

Frequently Asked Questions

What is the IUPAC name of 2-(5-nitrothiophen-2-yl)-2-pyrrolidin-1-ylethanethioamide?
The IUPAC name of 2-(5-nitrothiophen-2-yl)-2-pyrrolidin-1-ylethanethioamide (CID 84749217) is 2-(5-nitrothiophen-2-yl)-2-pyrrolidin-1-ylethanethioamide.
What is the SMILES notation for 2-(5-nitrothiophen-2-yl)-2-pyrrolidin-1-ylethanethioamide?
The canonical SMILES for 2-(5-nitrothiophen-2-yl)-2-pyrrolidin-1-ylethanethioamide is NC(=S)C(c1ccc([N+](=O)[O-])s1)N1CCCC1.
What is the InChIKey of 2-(5-nitrothiophen-2-yl)-2-pyrrolidin-1-ylethanethioamide?
The InChIKey is WCFMBYYSHKJJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2S2/c11-10(16)9(12-5-1-2-6-12)7-3-4-8(17-7)13(14)15/h3-4,9H,1-2,5-6H2,(H2,11,16).
What are the key properties of 2-(5-nitrothiophen-2-yl)-2-pyrrolidin-1-ylethanethioamide?
2-(5-nitrothiophen-2-yl)-2-pyrrolidin-1-ylethanethioamide has a molecular weight of 271.37 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-nitrothiophen-2-yl)-2-pyrrolidin-1-ylethanethioamide is sourced from PubChem (CID 84749217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).