2-[(5-amino-4-nitrothiophen-2-yl)sulfonylamino]ethylurea

C7H11N5O5S2 — CID 83114819

IUPAC2-[(5-amino-4-nitrothiophen-2-yl)sulfonylamino]ethylurea
SMILESNC(=O)NCCNS(=O)(=O)c1cc([N+](=O)[O-])c(N)s1
InChIInChI=1S/C7H11N5O5S2/c8-6-4(12(14)15)3-5(18-6)19(16,17)11-2-1-10-7(9)13/h3,11H,1-2,8H2,(H3,9,10,13)
InChIKeyMENSDACFCOTBJU-UHFFFAOYSA-N
MW309.33 g/mol
LogP-0.81
Rot. Bonds6

About 2-[(5-amino-4-nitrothiophen-2-yl)sulfonylamino]ethylurea

2-[(5-amino-4-nitrothiophen-2-yl)sulfonylamino]ethylurea (PubChem CID 83114819) has the molecular formula C7H11N5O5S2 and a molecular weight of 309.33 g/mol. Its IUPAC name is 2-[(5-amino-4-nitrothiophen-2-yl)sulfonylamino]ethylurea.

Molecular Properties

Compound Name2-[(5-amino-4-nitrothiophen-2-yl)sulfonylamino]ethylurea
PubChem CID83114819
Molecular FormulaC7H11N5O5S2
Molecular Weight309.33 g/mol
Exact Mass309.02
IUPAC Name2-[(5-amino-4-nitrothiophen-2-yl)sulfonylamino]ethylurea
SMILESNC(=O)NCCNS(=O)(=O)c1cc([N+](=O)[O-])c(N)s1
InChIInChI=1S/C7H11N5O5S2/c8-6-4(12(14)15)3-5(18-6)19(16,17)11-2-1-10-7(9)13/h3,11H,1-2,8H2,(H3,9,10,13)
InChIKeyMENSDACFCOTBJU-UHFFFAOYSA-N
XLogP-0.81
TPSA170.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 5-0.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-amino-N-ethyl-4-nitrothiophene-2-sulfonamide
CID 80747001
5-amino-N-[2-(dimethylamino)ethyl]-4-nitrothiophene-2-sulfonamide
CID 80746787
5-amino-N-[2-(diethylamino)ethyl]-4-nitrothiophene-2-sulfonamide
CID 80746263
5-amino-4-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]thiophene-2-sulfonamide
CID 106432828
5-amino-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-nitrothiophene-2-sulfonamide
CID 80747419
5-amino-N-(2-cyclopentylethyl)-4-nitrothiophene-2-sulfonamide
CID 80746430
5-amino-4-nitro-N-(5,5,5-trifluoropentyl)thiophene-2-sulfonamide
CID 115522052
5-amino-4-nitro-N-(2-piperidin-1-ylethyl)thiophene-2-sulfonamide
CID 80731215
5-amino-4-nitro-N-(2-pyridin-4-ylethyl)thiophene-2-sulfonamide
CID 80730553
2-[(4-amino-3-nitrophenyl)sulfonylamino]ethylurea
CID 83115528
5-amino-N-(3-imidazol-1-ylpropyl)-4-nitrothiophene-2-sulfonamide
CID 80730323
5-amino-4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]thiophene-2-sulfonamide
CID 80746615

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-4-nitrothiophen-2-yl)sulfonylamino]ethylurea?
The IUPAC name of 2-[(5-amino-4-nitrothiophen-2-yl)sulfonylamino]ethylurea (CID 83114819) is 2-[(5-amino-4-nitrothiophen-2-yl)sulfonylamino]ethylurea.
What is the SMILES notation for 2-[(5-amino-4-nitrothiophen-2-yl)sulfonylamino]ethylurea?
The canonical SMILES for 2-[(5-amino-4-nitrothiophen-2-yl)sulfonylamino]ethylurea is NC(=O)NCCNS(=O)(=O)c1cc([N+](=O)[O-])c(N)s1.
What is the InChIKey of 2-[(5-amino-4-nitrothiophen-2-yl)sulfonylamino]ethylurea?
The InChIKey is MENSDACFCOTBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N5O5S2/c8-6-4(12(14)15)3-5(18-6)19(16,17)11-2-1-10-7(9)13/h3,11H,1-2,8H2,(H3,9,10,13).
What are the key properties of 2-[(5-amino-4-nitrothiophen-2-yl)sulfonylamino]ethylurea?
2-[(5-amino-4-nitrothiophen-2-yl)sulfonylamino]ethylurea has a molecular weight of 309.33 g/mol, XLogP of -0.81, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-4-nitrothiophen-2-yl)sulfonylamino]ethylurea is sourced from PubChem (CID 83114819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).