1-(4-chloro-3-nitrophenyl)-3-ethylthiourea

C9H10ClN3O2S — CID 2343363

IUPAC1-(4-chloro-3-nitrophenyl)-3-ethylthiourea
SMILESCCNC(=S)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C9H10ClN3O2S/c1-2-11-9(16)12-6-3-4-7(10)8(5-6)13(14)15/h3-5H,2H2,1H3,(H2,11,12,16)
InChIKeyWXGHIXWJWFLFKT-UHFFFAOYSA-N
MW259.72 g/mol
LogP2.55
Rot. Bonds3

About 1-(4-chloro-3-nitrophenyl)-3-ethylthiourea

1-(4-chloro-3-nitrophenyl)-3-ethylthiourea (PubChem CID 2343363) has the molecular formula C9H10ClN3O2S and a molecular weight of 259.72 g/mol. Its IUPAC name is 1-(4-chloro-3-nitrophenyl)-3-ethylthiourea.

Molecular Properties

Compound Name1-(4-chloro-3-nitrophenyl)-3-ethylthiourea
PubChem CID2343363
Molecular FormulaC9H10ClN3O2S
Molecular Weight259.72 g/mol
Exact Mass259.02
IUPAC Name1-(4-chloro-3-nitrophenyl)-3-ethylthiourea
SMILESCCNC(=S)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C9H10ClN3O2S/c1-2-11-9(16)12-6-3-4-7(10)8(5-6)13(14)15/h3-5H,2H2,1H3,(H2,11,12,16)
InChIKeyWXGHIXWJWFLFKT-UHFFFAOYSA-N
XLogP2.55
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.72
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-nitrophenyl)-3-ethylthiourea?
The IUPAC name of 1-(4-chloro-3-nitrophenyl)-3-ethylthiourea (CID 2343363) is 1-(4-chloro-3-nitrophenyl)-3-ethylthiourea.
What is the SMILES notation for 1-(4-chloro-3-nitrophenyl)-3-ethylthiourea?
The canonical SMILES for 1-(4-chloro-3-nitrophenyl)-3-ethylthiourea is CCNC(=S)Nc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-chloro-3-nitrophenyl)-3-ethylthiourea?
The InChIKey is WXGHIXWJWFLFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN3O2S/c1-2-11-9(16)12-6-3-4-7(10)8(5-6)13(14)15/h3-5H,2H2,1H3,(H2,11,12,16).
What are the key properties of 1-(4-chloro-3-nitrophenyl)-3-ethylthiourea?
1-(4-chloro-3-nitrophenyl)-3-ethylthiourea has a molecular weight of 259.72 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-nitrophenyl)-3-ethylthiourea is sourced from PubChem (CID 2343363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).