1-(2,4-dichlorophenyl)-3-ethylthiourea

C9H10Cl2N2S — CID 717691

IUPAC1-(2,4-dichlorophenyl)-3-ethylthiourea
SMILESCCNC(=S)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C9H10Cl2N2S/c1-2-12-9(14)13-8-4-3-6(10)5-7(8)11/h3-5H,2H2,1H3,(H2,12,13,14)
InChIKeyKGMDWKCHZSVEBB-UHFFFAOYSA-N
MW249.17 g/mol
LogP3.30
Rot. Bonds2

About 1-(2,4-dichlorophenyl)-3-ethylthiourea

1-(2,4-dichlorophenyl)-3-ethylthiourea (PubChem CID 717691) has the molecular formula C9H10Cl2N2S and a molecular weight of 249.17 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-3-ethylthiourea.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-3-ethylthiourea
PubChem CID717691
Molecular FormulaC9H10Cl2N2S
Molecular Weight249.17 g/mol
Exact Mass247.99
IUPAC Name1-(2,4-dichlorophenyl)-3-ethylthiourea
SMILESCCNC(=S)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C9H10Cl2N2S/c1-2-12-9(14)13-8-4-3-6(10)5-7(8)11/h3-5H,2H2,1H3,(H2,12,13,14)
InChIKeyKGMDWKCHZSVEBB-UHFFFAOYSA-N
XLogP3.30
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.17
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-3-ethylthiourea?
The IUPAC name of 1-(2,4-dichlorophenyl)-3-ethylthiourea (CID 717691) is 1-(2,4-dichlorophenyl)-3-ethylthiourea.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-3-ethylthiourea?
The canonical SMILES for 1-(2,4-dichlorophenyl)-3-ethylthiourea is CCNC(=S)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-(2,4-dichlorophenyl)-3-ethylthiourea?
The InChIKey is KGMDWKCHZSVEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Cl2N2S/c1-2-12-9(14)13-8-4-3-6(10)5-7(8)11/h3-5H,2H2,1H3,(H2,12,13,14).
What are the key properties of 1-(2,4-dichlorophenyl)-3-ethylthiourea?
1-(2,4-dichlorophenyl)-3-ethylthiourea has a molecular weight of 249.17 g/mol, XLogP of 3.30, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-3-ethylthiourea is sourced from PubChem (CID 717691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).