(4-chloro-2,5-dimethoxyphenyl)thiourea

C9H11ClN2O2S — CID 2731180

IUPAC(4-chloro-2,5-dimethoxyphenyl)thiourea
SMILESCOc1cc(NC(N)=S)c(OC)cc1Cl
InChIInChI=1S/C9H11ClN2O2S/c1-13-7-4-6(12-9(11)15)8(14-2)3-5(7)10/h3-4H,1-2H3,(H3,11,12,15)
InChIKeyISYJPUXGDXZTPR-UHFFFAOYSA-N
MW246.72 g/mol
LogP2.01
Rot. Bonds3

About (4-chloro-2,5-dimethoxyphenyl)thiourea

(4-chloro-2,5-dimethoxyphenyl)thiourea (PubChem CID 2731180) has the molecular formula C9H11ClN2O2S and a molecular weight of 246.72 g/mol. Its IUPAC name is (4-chloro-2,5-dimethoxyphenyl)thiourea.

Molecular Properties

Compound Name(4-chloro-2,5-dimethoxyphenyl)thiourea
PubChem CID2731180
Molecular FormulaC9H11ClN2O2S
Molecular Weight246.72 g/mol
Exact Mass246.02
IUPAC Name(4-chloro-2,5-dimethoxyphenyl)thiourea
SMILESCOc1cc(NC(N)=S)c(OC)cc1Cl
InChIInChI=1S/C9H11ClN2O2S/c1-13-7-4-6(12-9(11)15)8(14-2)3-5(7)10/h3-4H,1-2H3,(H3,11,12,15)
InChIKeyISYJPUXGDXZTPR-UHFFFAOYSA-N
XLogP2.01
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.72
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (4-chloro-2,5-dimethoxyphenyl)thiourea?
The IUPAC name of (4-chloro-2,5-dimethoxyphenyl)thiourea (CID 2731180) is (4-chloro-2,5-dimethoxyphenyl)thiourea.
What is the SMILES notation for (4-chloro-2,5-dimethoxyphenyl)thiourea?
The canonical SMILES for (4-chloro-2,5-dimethoxyphenyl)thiourea is COc1cc(NC(N)=S)c(OC)cc1Cl.
What is the InChIKey of (4-chloro-2,5-dimethoxyphenyl)thiourea?
The InChIKey is ISYJPUXGDXZTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O2S/c1-13-7-4-6(12-9(11)15)8(14-2)3-5(7)10/h3-4H,1-2H3,(H3,11,12,15).
What are the key properties of (4-chloro-2,5-dimethoxyphenyl)thiourea?
(4-chloro-2,5-dimethoxyphenyl)thiourea has a molecular weight of 246.72 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2,5-dimethoxyphenyl)thiourea is sourced from PubChem (CID 2731180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).