1-(4-chloro-3-nitrophenyl)-3-thiophen-2-ylurea

C11H8ClN3O3S — CID 108889148

IUPAC1-(4-chloro-3-nitrophenyl)-3-thiophen-2-ylurea
SMILESO=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)Nc1cccs1
InChIInChI=1S/C11H8ClN3O3S/c12-8-4-3-7(6-9(8)15(17)18)13-11(16)14-10-2-1-5-19-10/h1-6H,(H2,13,14,16)
InChIKeyJDSKIHKHHHRAPL-UHFFFAOYSA-N
MW297.72 g/mol
LogP3.95
Rot. Bonds3

About 1-(4-chloro-3-nitrophenyl)-3-thiophen-2-ylurea

1-(4-chloro-3-nitrophenyl)-3-thiophen-2-ylurea (PubChem CID 108889148) has the molecular formula C11H8ClN3O3S and a molecular weight of 297.72 g/mol. Its IUPAC name is 1-(4-chloro-3-nitrophenyl)-3-thiophen-2-ylurea.

Molecular Properties

Compound Name1-(4-chloro-3-nitrophenyl)-3-thiophen-2-ylurea
PubChem CID108889148
Molecular FormulaC11H8ClN3O3S
Molecular Weight297.72 g/mol
Exact Mass297.00
IUPAC Name1-(4-chloro-3-nitrophenyl)-3-thiophen-2-ylurea
SMILESO=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)Nc1cccs1
InChIInChI=1S/C11H8ClN3O3S/c12-8-4-3-7(6-9(8)15(17)18)13-11(16)14-10-2-1-5-19-10/h1-6H,(H2,13,14,16)
InChIKeyJDSKIHKHHHRAPL-UHFFFAOYSA-N
XLogP3.95
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.72
LogP ≤ 53.95
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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Related Compounds

N-(2-chlorophenyl)-N'-(5-nitro-3-thienyl)urea
CID 2806293
N-(4-chlorophenyl)-N'-(5-nitro-3-thienyl)urea
CID 2806295
1-(2,6-Dichlorophenyl)-3-(5-nitrothiophen-3-yl)urea
CID 2806296
N-(3-chlorophenyl)-N'-(5-nitro-3-thienyl)urea
CID 2806294
N-(3-nitrophenyl)-N'-thien-2-ylurea
CID 3538663
N-(2-chlorophenyl)-N'-thien-2-ylurea
CID 3238296
1-(3-Chloro-4-propan-2-ylsulfonyl-2-thiophenyl)-3-(3-nitrophenyl)urea
CID 2820009
1-(4-Chloro-3-nitrophenyl)-3-[2-(3-thiophen-2-ylphenyl)propan-2-yl]urea
CID 178311691
(2E)-N-(4-chloro-3-nitrophenyl)-3-(2-thienyl)prop-2-enamide
CID 898634
2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-(4-fluoro-3-nitrophenyl)acetamide
CID 8623522
N-[(4-chloro-3-nitrophenyl)carbamothioyl]thiophene-2-carboxamide
CID 739033
N-(4-chloro-3-nitrophenyl)thiophene-2-carboxamide
CID 768178

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-nitrophenyl)-3-thiophen-2-ylurea?
The IUPAC name of 1-(4-chloro-3-nitrophenyl)-3-thiophen-2-ylurea (CID 108889148) is 1-(4-chloro-3-nitrophenyl)-3-thiophen-2-ylurea.
What is the SMILES notation for 1-(4-chloro-3-nitrophenyl)-3-thiophen-2-ylurea?
The canonical SMILES for 1-(4-chloro-3-nitrophenyl)-3-thiophen-2-ylurea is O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)Nc1cccs1.
What is the InChIKey of 1-(4-chloro-3-nitrophenyl)-3-thiophen-2-ylurea?
The InChIKey is JDSKIHKHHHRAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3O3S/c12-8-4-3-7(6-9(8)15(17)18)13-11(16)14-10-2-1-5-19-10/h1-6H,(H2,13,14,16).
What are the key properties of 1-(4-chloro-3-nitrophenyl)-3-thiophen-2-ylurea?
1-(4-chloro-3-nitrophenyl)-3-thiophen-2-ylurea has a molecular weight of 297.72 g/mol, XLogP of 3.95, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-nitrophenyl)-3-thiophen-2-ylurea is sourced from PubChem (CID 108889148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).