1-(4-chlorophenyl)-3-methylthiourea

C8H9ClN2S — CID 698296

IUPAC1-(4-chlorophenyl)-3-methylthiourea
SMILESCNC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C8H9ClN2S/c1-10-8(12)11-7-4-2-6(9)3-5-7/h2-5H,1H3,(H2,10,11,12)
InChIKeyUKOJOHPYEVWPNN-UHFFFAOYSA-N
MW200.69 g/mol
LogP2.26
Rot. Bonds1

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

1-(4-chlorophenyl)-3-methylthiourea (PubChem CID 698296) has the molecular formula C8H9ClN2S and a molecular weight of 200.69 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-methylthiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-methylthiourea
PubChem CID698296
Molecular FormulaC8H9ClN2S
Molecular Weight200.69 g/mol
Exact Mass200.02
IUPAC Name1-(4-chlorophenyl)-3-methylthiourea
SMILESCNC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C8H9ClN2S/c1-10-8(12)11-7-4-2-6(9)3-5-7/h2-5H,1H3,(H2,10,11,12)
InChIKeyUKOJOHPYEVWPNN-UHFFFAOYSA-N
XLogP2.26
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.69
LogP ≤ 52.26
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-methylthiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-methylthiourea (CID 698296) is 1-(4-chlorophenyl)-3-methylthiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-methylthiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-methylthiourea is CNC(=S)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-methylthiourea?
The InChIKey is UKOJOHPYEVWPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2S/c1-10-8(12)11-7-4-2-6(9)3-5-7/h2-5H,1H3,(H2,10,11,12).
What are the key properties of 1-(4-chlorophenyl)-3-methylthiourea?
1-(4-chlorophenyl)-3-methylthiourea has a molecular weight of 200.69 g/mol, XLogP of 2.26, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-methylthiourea is sourced from PubChem (CID 698296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).