1-[(5-chlorothiophen-2-yl)methyl]-1-ethyl-3-(3-nitrophenyl)urea

C14H14ClN3O3S — CID 27869973

IUPAC1-[(5-chlorothiophen-2-yl)methyl]-1-ethyl-3-(3-nitrophenyl)urea
SMILESCCN(Cc1ccc(Cl)s1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H14ClN3O3S/c1-2-17(9-12-6-7-13(15)22-12)14(19)16-10-4-3-5-11(8-10)18(20)21/h3-8H,2,9H2,1H3,(H,16,19)
InChIKeyOWUMGLPESCZWFD-UHFFFAOYSA-N
MW339.80 g/mol
LogP4.36
Rot. Bonds5

About 1-[(5-chlorothiophen-2-yl)methyl]-1-ethyl-3-(3-nitrophenyl)urea

1-[(5-chlorothiophen-2-yl)methyl]-1-ethyl-3-(3-nitrophenyl)urea (PubChem CID 27869973) has the molecular formula C14H14ClN3O3S and a molecular weight of 339.80 g/mol. Its IUPAC name is 1-[(5-chlorothiophen-2-yl)methyl]-1-ethyl-3-(3-nitrophenyl)urea.

Molecular Properties

Compound Name1-[(5-chlorothiophen-2-yl)methyl]-1-ethyl-3-(3-nitrophenyl)urea
PubChem CID27869973
Molecular FormulaC14H14ClN3O3S
Molecular Weight339.80 g/mol
Exact Mass339.04
IUPAC Name1-[(5-chlorothiophen-2-yl)methyl]-1-ethyl-3-(3-nitrophenyl)urea
SMILESCCN(Cc1ccc(Cl)s1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H14ClN3O3S/c1-2-17(9-12-6-7-13(15)22-12)14(19)16-10-4-3-5-11(8-10)18(20)21/h3-8H,2,9H2,1H3,(H,16,19)
InChIKeyOWUMGLPESCZWFD-UHFFFAOYSA-N
XLogP4.36
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.80
LogP ≤ 54.36
H-Bond Donors ≤ 51
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-[(5-chlorothiophen-2-yl)methyl]-1-ethyl-3-(3-nitrophenyl)urea?
The IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-1-ethyl-3-(3-nitrophenyl)urea (CID 27869973) is 1-[(5-chlorothiophen-2-yl)methyl]-1-ethyl-3-(3-nitrophenyl)urea.
What is the SMILES notation for 1-[(5-chlorothiophen-2-yl)methyl]-1-ethyl-3-(3-nitrophenyl)urea?
The canonical SMILES for 1-[(5-chlorothiophen-2-yl)methyl]-1-ethyl-3-(3-nitrophenyl)urea is CCN(Cc1ccc(Cl)s1)C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-[(5-chlorothiophen-2-yl)methyl]-1-ethyl-3-(3-nitrophenyl)urea?
The InChIKey is OWUMGLPESCZWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O3S/c1-2-17(9-12-6-7-13(15)22-12)14(19)16-10-4-3-5-11(8-10)18(20)21/h3-8H,2,9H2,1H3,(H,16,19).
What are the key properties of 1-[(5-chlorothiophen-2-yl)methyl]-1-ethyl-3-(3-nitrophenyl)urea?
1-[(5-chlorothiophen-2-yl)methyl]-1-ethyl-3-(3-nitrophenyl)urea has a molecular weight of 339.80 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chlorothiophen-2-yl)methyl]-1-ethyl-3-(3-nitrophenyl)urea is sourced from PubChem (CID 27869973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).