1-(4-chlorophenyl)-3-ethylthiourea

C9H11ClN2S — CID 805806

IUPAC1-(4-chlorophenyl)-3-ethylthiourea
SMILESCCNC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C9H11ClN2S/c1-2-11-9(13)12-8-5-3-7(10)4-6-8/h3-6H,2H2,1H3,(H2,11,12,13)
InChIKeyHNDPPFMCVAHWCO-UHFFFAOYSA-N
MW214.72 g/mol
LogP2.65
Rot. Bonds2

About 1-(4-chlorophenyl)-3-ethylthiourea

1-(4-chlorophenyl)-3-ethylthiourea (PubChem CID 805806) has the molecular formula C9H11ClN2S and a molecular weight of 214.72 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-ethylthiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-ethylthiourea
PubChem CID805806
Molecular FormulaC9H11ClN2S
Molecular Weight214.72 g/mol
Exact Mass214.03
IUPAC Name1-(4-chlorophenyl)-3-ethylthiourea
SMILESCCNC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C9H11ClN2S/c1-2-11-9(13)12-8-5-3-7(10)4-6-8/h3-6H,2H2,1H3,(H2,11,12,13)
InChIKeyHNDPPFMCVAHWCO-UHFFFAOYSA-N
XLogP2.65
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.72
LogP ≤ 52.65
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-(4-chlorophenyl)-3-ethylthiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-ethylthiourea (CID 805806) is 1-(4-chlorophenyl)-3-ethylthiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-ethylthiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-ethylthiourea is CCNC(=S)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-ethylthiourea?
The InChIKey is HNDPPFMCVAHWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2S/c1-2-11-9(13)12-8-5-3-7(10)4-6-8/h3-6H,2H2,1H3,(H2,11,12,13).
What are the key properties of 1-(4-chlorophenyl)-3-ethylthiourea?
1-(4-chlorophenyl)-3-ethylthiourea has a molecular weight of 214.72 g/mol, XLogP of 2.65, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-ethylthiourea is sourced from PubChem (CID 805806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).