1-(2-methyl-3-nitrophenyl)-3-thiophen-2-ylurea

C12H11N3O3S — CID 3538664

IUPAC1-(2-methyl-3-nitrophenyl)-3-thiophen-2-ylurea
SMILESCc1c(NC(=O)Nc2cccs2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H11N3O3S/c1-8-9(4-2-5-10(8)15(17)18)13-12(16)14-11-6-3-7-19-11/h2-7H,1H3,(H2,13,14,16)
InChIKeyIVUUWVHQWCCFLU-UHFFFAOYSA-N
MW277.31 g/mol
LogP3.61
Rot. Bonds3

About 1-(2-methyl-3-nitrophenyl)-3-thiophen-2-ylurea

1-(2-methyl-3-nitrophenyl)-3-thiophen-2-ylurea (PubChem CID 3538664) has the molecular formula C12H11N3O3S and a molecular weight of 277.31 g/mol. Its IUPAC name is 1-(2-methyl-3-nitrophenyl)-3-thiophen-2-ylurea.

Molecular Properties

Compound Name1-(2-methyl-3-nitrophenyl)-3-thiophen-2-ylurea
PubChem CID3538664
Molecular FormulaC12H11N3O3S
Molecular Weight277.31 g/mol
Exact Mass277.05
IUPAC Name1-(2-methyl-3-nitrophenyl)-3-thiophen-2-ylurea
SMILESCc1c(NC(=O)Nc2cccs2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H11N3O3S/c1-8-9(4-2-5-10(8)15(17)18)13-12(16)14-11-6-3-7-19-11/h2-7H,1H3,(H2,13,14,16)
InChIKeyIVUUWVHQWCCFLU-UHFFFAOYSA-N
XLogP3.61
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 53.61
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-3-nitrophenyl)-3-thiophen-2-ylurea?
The IUPAC name of 1-(2-methyl-3-nitrophenyl)-3-thiophen-2-ylurea (CID 3538664) is 1-(2-methyl-3-nitrophenyl)-3-thiophen-2-ylurea.
What is the SMILES notation for 1-(2-methyl-3-nitrophenyl)-3-thiophen-2-ylurea?
The canonical SMILES for 1-(2-methyl-3-nitrophenyl)-3-thiophen-2-ylurea is Cc1c(NC(=O)Nc2cccs2)cccc1[N+](=O)[O-].
What is the InChIKey of 1-(2-methyl-3-nitrophenyl)-3-thiophen-2-ylurea?
The InChIKey is IVUUWVHQWCCFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3S/c1-8-9(4-2-5-10(8)15(17)18)13-12(16)14-11-6-3-7-19-11/h2-7H,1H3,(H2,13,14,16).
What are the key properties of 1-(2-methyl-3-nitrophenyl)-3-thiophen-2-ylurea?
1-(2-methyl-3-nitrophenyl)-3-thiophen-2-ylurea has a molecular weight of 277.31 g/mol, XLogP of 3.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-3-nitrophenyl)-3-thiophen-2-ylurea is sourced from PubChem (CID 3538664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).