1-[(3-chlorophenyl)methyl]-3-(5-nitrothiophen-3-yl)urea

C12H10ClN3O3S — CID 2739213

IUPAC1-[(3-chlorophenyl)methyl]-3-(5-nitrothiophen-3-yl)urea
SMILESO=C(NCc1cccc(Cl)c1)Nc1csc([N+](=O)[O-])c1
InChIInChI=1S/C12H10ClN3O3S/c13-9-3-1-2-8(4-9)6-14-12(17)15-10-5-11(16(18)19)20-7-10/h1-5,7H,6H2,(H2,14,15,17)
InChIKeyLXDBTZRVSBJRTP-UHFFFAOYSA-N
MW311.75 g/mol
LogP3.63
Rot. Bonds4

About 1-[(3-chlorophenyl)methyl]-3-(5-nitrothiophen-3-yl)urea

1-[(3-chlorophenyl)methyl]-3-(5-nitrothiophen-3-yl)urea (PubChem CID 2739213) has the molecular formula C12H10ClN3O3S and a molecular weight of 311.75 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-3-(5-nitrothiophen-3-yl)urea.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-3-(5-nitrothiophen-3-yl)urea
PubChem CID2739213
Molecular FormulaC12H10ClN3O3S
Molecular Weight311.75 g/mol
Exact Mass311.01
IUPAC Name1-[(3-chlorophenyl)methyl]-3-(5-nitrothiophen-3-yl)urea
SMILESO=C(NCc1cccc(Cl)c1)Nc1csc([N+](=O)[O-])c1
InChIInChI=1S/C12H10ClN3O3S/c13-9-3-1-2-8(4-9)6-14-12(17)15-10-5-11(16(18)19)20-7-10/h1-5,7H,6H2,(H2,14,15,17)
InChIKeyLXDBTZRVSBJRTP-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-[(3-chlorophenyl)methyl]-3-(5-nitrothiophen-3-yl)urea?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-3-(5-nitrothiophen-3-yl)urea (CID 2739213) is 1-[(3-chlorophenyl)methyl]-3-(5-nitrothiophen-3-yl)urea.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-3-(5-nitrothiophen-3-yl)urea?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-3-(5-nitrothiophen-3-yl)urea is O=C(NCc1cccc(Cl)c1)Nc1csc([N+](=O)[O-])c1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-3-(5-nitrothiophen-3-yl)urea?
The InChIKey is LXDBTZRVSBJRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O3S/c13-9-3-1-2-8(4-9)6-14-12(17)15-10-5-11(16(18)19)20-7-10/h1-5,7H,6H2,(H2,14,15,17).
What are the key properties of 1-[(3-chlorophenyl)methyl]-3-(5-nitrothiophen-3-yl)urea?
1-[(3-chlorophenyl)methyl]-3-(5-nitrothiophen-3-yl)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-[(3-chlorophenyl)methyl]-3-(5-nitrothiophen-3-yl)urea is sourced from PubChem (CID 2739213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).