(3-chloro-4-fluorophenyl)thiourea

C7H6ClFN2S — CID 704698

IUPAC(3-chloro-4-fluorophenyl)thiourea
SMILESNC(=S)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C7H6ClFN2S/c8-5-3-4(11-7(10)12)1-2-6(5)9/h1-3H,(H3,10,11,12)
InChIKeyOVJVZVPEMXLKOE-UHFFFAOYSA-N
MW204.66 g/mol
LogP2.13
Rot. Bonds1

About (3-chloro-4-fluorophenyl)thiourea

(3-chloro-4-fluorophenyl)thiourea (PubChem CID 704698) has the molecular formula C7H6ClFN2S and a molecular weight of 204.66 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl)thiourea.

Molecular Properties

Compound Name(3-chloro-4-fluorophenyl)thiourea
PubChem CID704698
Molecular FormulaC7H6ClFN2S
Molecular Weight204.66 g/mol
Exact Mass203.99
IUPAC Name(3-chloro-4-fluorophenyl)thiourea
SMILESNC(=S)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C7H6ClFN2S/c8-5-3-4(11-7(10)12)1-2-6(5)9/h1-3H,(H3,10,11,12)
InChIKeyOVJVZVPEMXLKOE-UHFFFAOYSA-N
XLogP2.13
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.66
LogP ≤ 52.13
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 (3-chloro-4-fluorophenyl)thiourea?
The IUPAC name of (3-chloro-4-fluorophenyl)thiourea (CID 704698) is (3-chloro-4-fluorophenyl)thiourea.
What is the SMILES notation for (3-chloro-4-fluorophenyl)thiourea?
The canonical SMILES for (3-chloro-4-fluorophenyl)thiourea is NC(=S)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of (3-chloro-4-fluorophenyl)thiourea?
The InChIKey is OVJVZVPEMXLKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClFN2S/c8-5-3-4(11-7(10)12)1-2-6(5)9/h1-3H,(H3,10,11,12).
What are the key properties of (3-chloro-4-fluorophenyl)thiourea?
(3-chloro-4-fluorophenyl)thiourea has a molecular weight of 204.66 g/mol, XLogP of 2.13, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-fluorophenyl)thiourea is sourced from PubChem (CID 704698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).