1-(2-chloro-4-fluorophenyl)-3-ethylthiourea

C9H10ClFN2S — CID 8669065

IUPAC1-(2-chloro-4-fluorophenyl)-3-ethylthiourea
SMILESCCNC(=S)Nc1ccc(F)cc1Cl
InChIInChI=1S/C9H10ClFN2S/c1-2-12-9(14)13-8-4-3-6(11)5-7(8)10/h3-5H,2H2,1H3,(H2,12,13,14)
InChIKeyZNXXTZYGXCNKRH-UHFFFAOYSA-N
MW232.71 g/mol
LogP2.79
Rot. Bonds2

About 1-(2-chloro-4-fluorophenyl)-3-ethylthiourea

1-(2-chloro-4-fluorophenyl)-3-ethylthiourea (PubChem CID 8669065) has the molecular formula C9H10ClFN2S and a molecular weight of 232.71 g/mol. Its IUPAC name is 1-(2-chloro-4-fluorophenyl)-3-ethylthiourea.

Molecular Properties

Compound Name1-(2-chloro-4-fluorophenyl)-3-ethylthiourea
PubChem CID8669065
Molecular FormulaC9H10ClFN2S
Molecular Weight232.71 g/mol
Exact Mass232.02
IUPAC Name1-(2-chloro-4-fluorophenyl)-3-ethylthiourea
SMILESCCNC(=S)Nc1ccc(F)cc1Cl
InChIInChI=1S/C9H10ClFN2S/c1-2-12-9(14)13-8-4-3-6(11)5-7(8)10/h3-5H,2H2,1H3,(H2,12,13,14)
InChIKeyZNXXTZYGXCNKRH-UHFFFAOYSA-N
XLogP2.79
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.71
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(2-Chlorophenyl)thiourea
CID 737139
N-(2,5-Dichlorophenyl)thiourea
CID 2731095
4-Chlorophenyl-2-thiourea
CID 735843
1-(3-Chlorophenyl)-1H-imidazole-2-thiol
CID 2757790
1-(4-chlorophenyl)-1H-imidazole-2-thiol
CID 737890
Thiourea, (3-chlorophenyl)-
CID 2734794
1-Phenyl-3-propyl-2-thiourea
CID 2760408
3-(4-Chlorophenyl)-1,1-dimethyl-2-thiourea
CID 2731043
1-(2,4-Dichlorophenyl)-2-thiourea
CID 2746442
1-(2-Chlorophenyl)imidazoline-2-thione
CID 2757789
Thiourea, N-ethyl-N'-phenyl-
CID 2063659
1-(4-Chlorophenyl)-3-phenyl-2-thiourea
CID 853759

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-fluorophenyl)-3-ethylthiourea?
The IUPAC name of 1-(2-chloro-4-fluorophenyl)-3-ethylthiourea (CID 8669065) is 1-(2-chloro-4-fluorophenyl)-3-ethylthiourea.
What is the SMILES notation for 1-(2-chloro-4-fluorophenyl)-3-ethylthiourea?
The canonical SMILES for 1-(2-chloro-4-fluorophenyl)-3-ethylthiourea is CCNC(=S)Nc1ccc(F)cc1Cl.
What is the InChIKey of 1-(2-chloro-4-fluorophenyl)-3-ethylthiourea?
The InChIKey is ZNXXTZYGXCNKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClFN2S/c1-2-12-9(14)13-8-4-3-6(11)5-7(8)10/h3-5H,2H2,1H3,(H2,12,13,14).
What are the key properties of 1-(2-chloro-4-fluorophenyl)-3-ethylthiourea?
1-(2-chloro-4-fluorophenyl)-3-ethylthiourea has a molecular weight of 232.71 g/mol, XLogP of 2.79, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-fluorophenyl)-3-ethylthiourea is sourced from PubChem (CID 8669065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).