1-(4-chloro-3-nitrophenyl)-3-(thiophen-2-ylmethyl)urea

C12H10ClN3O3S — CID 17060439

IUPAC1-(4-chloro-3-nitrophenyl)-3-(thiophen-2-ylmethyl)urea
SMILESO=C(NCc1cccs1)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H10ClN3O3S/c13-10-4-3-8(6-11(10)16(18)19)15-12(17)14-7-9-2-1-5-20-9/h1-6H,7H2,(H2,14,15,17)
InChIKeyONXCZCHAKGMVLD-UHFFFAOYSA-N
MW311.75 g/mol
LogP3.63
Rot. Bonds4

About 1-(4-chloro-3-nitrophenyl)-3-(thiophen-2-ylmethyl)urea

1-(4-chloro-3-nitrophenyl)-3-(thiophen-2-ylmethyl)urea (PubChem CID 17060439) has the molecular formula C12H10ClN3O3S and a molecular weight of 311.75 g/mol. Its IUPAC name is 1-(4-chloro-3-nitrophenyl)-3-(thiophen-2-ylmethyl)urea.

Molecular Properties

Compound Name1-(4-chloro-3-nitrophenyl)-3-(thiophen-2-ylmethyl)urea
PubChem CID17060439
Molecular FormulaC12H10ClN3O3S
Molecular Weight311.75 g/mol
Exact Mass311.01
IUPAC Name1-(4-chloro-3-nitrophenyl)-3-(thiophen-2-ylmethyl)urea
SMILESO=C(NCc1cccs1)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H10ClN3O3S/c13-10-4-3-8(6-11(10)16(18)19)15-12(17)14-7-9-2-1-5-20-9/h1-6H,7H2,(H2,14,15,17)
InChIKeyONXCZCHAKGMVLD-UHFFFAOYSA-N
XLogP3.63
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.75
LogP ≤ 53.63
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-(4-chloro-3-nitrophenyl)-3-(thiophen-2-ylmethyl)urea?
The IUPAC name of 1-(4-chloro-3-nitrophenyl)-3-(thiophen-2-ylmethyl)urea (CID 17060439) is 1-(4-chloro-3-nitrophenyl)-3-(thiophen-2-ylmethyl)urea.
What is the SMILES notation for 1-(4-chloro-3-nitrophenyl)-3-(thiophen-2-ylmethyl)urea?
The canonical SMILES for 1-(4-chloro-3-nitrophenyl)-3-(thiophen-2-ylmethyl)urea is O=C(NCc1cccs1)Nc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-chloro-3-nitrophenyl)-3-(thiophen-2-ylmethyl)urea?
The InChIKey is ONXCZCHAKGMVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O3S/c13-10-4-3-8(6-11(10)16(18)19)15-12(17)14-7-9-2-1-5-20-9/h1-6H,7H2,(H2,14,15,17).
What are the key properties of 1-(4-chloro-3-nitrophenyl)-3-(thiophen-2-ylmethyl)urea?
1-(4-chloro-3-nitrophenyl)-3-(thiophen-2-ylmethyl)urea has a molecular weight of 311.75 g/mol, XLogP of 3.63, 4 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-ylmethyl)urea is sourced from PubChem (CID 17060439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).