1-(3,4-dichlorophenyl)-3-methylthiourea

C8H8Cl2N2S — CID 2808839

IUPAC1-(3,4-dichlorophenyl)-3-methylthiourea
SMILESCNC(=S)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C8H8Cl2N2S/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13)
InChIKeyRYPFBMWLFMYKSV-UHFFFAOYSA-N
MW235.14 g/mol
LogP2.91
Rot. Bonds1

About 1-(3,4-dichlorophenyl)-3-methylthiourea

1-(3,4-dichlorophenyl)-3-methylthiourea (PubChem CID 2808839) has the molecular formula C8H8Cl2N2S and a molecular weight of 235.14 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-methylthiourea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-methylthiourea
PubChem CID2808839
Molecular FormulaC8H8Cl2N2S
Molecular Weight235.14 g/mol
Exact Mass233.98
IUPAC Name1-(3,4-dichlorophenyl)-3-methylthiourea
SMILESCNC(=S)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C8H8Cl2N2S/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13)
InChIKeyRYPFBMWLFMYKSV-UHFFFAOYSA-N
XLogP2.91
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.14
LogP ≤ 52.91
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-(3,4-dichlorophenyl)-3-methylthiourea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-methylthiourea (CID 2808839) is 1-(3,4-dichlorophenyl)-3-methylthiourea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-methylthiourea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-methylthiourea is CNC(=S)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-methylthiourea?
The InChIKey is RYPFBMWLFMYKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Cl2N2S/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13).
What are the key properties of 1-(3,4-dichlorophenyl)-3-methylthiourea?
1-(3,4-dichlorophenyl)-3-methylthiourea has a molecular weight of 235.14 g/mol, XLogP of 2.91, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-methylthiourea is sourced from PubChem (CID 2808839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).