1-methyl-3-phenylthiourea

C8H10N2S — CID 698294

IUPAC1-methyl-3-phenylthiourea
SMILESCNC(=S)Nc1ccccc1
InChIInChI=1S/C8H10N2S/c1-9-8(11)10-7-5-3-2-4-6-7/h2-6H,1H3,(H2,9,10,11)
InChIKeyIGEQFPWPMCIYDF-UHFFFAOYSA-N
MW166.25 g/mol
LogP1.60
Rot. Bonds1

About 1-methyl-3-phenylthiourea

1-methyl-3-phenylthiourea (PubChem CID 698294) has the molecular formula C8H10N2S and a molecular weight of 166.25 g/mol. Its IUPAC name is 1-methyl-3-phenylthiourea.

Molecular Properties

Compound Name1-methyl-3-phenylthiourea
PubChem CID698294
Molecular FormulaC8H10N2S
Molecular Weight166.25 g/mol
Exact Mass166.06
IUPAC Name1-methyl-3-phenylthiourea
SMILESCNC(=S)Nc1ccccc1
InChIInChI=1S/C8H10N2S/c1-9-8(11)10-7-5-3-2-4-6-7/h2-6H,1H3,(H2,9,10,11)
InChIKeyIGEQFPWPMCIYDF-UHFFFAOYSA-N
XLogP1.60
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.25
LogP ≤ 51.60
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-methyl-3-phenylthiourea?
The IUPAC name of 1-methyl-3-phenylthiourea (CID 698294) is 1-methyl-3-phenylthiourea.
What is the SMILES notation for 1-methyl-3-phenylthiourea?
The canonical SMILES for 1-methyl-3-phenylthiourea is CNC(=S)Nc1ccccc1.
What is the InChIKey of 1-methyl-3-phenylthiourea?
The InChIKey is IGEQFPWPMCIYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2S/c1-9-8(11)10-7-5-3-2-4-6-7/h2-6H,1H3,(H2,9,10,11).
What are the key properties of 1-methyl-3-phenylthiourea?
1-methyl-3-phenylthiourea has a molecular weight of 166.25 g/mol, XLogP of 1.60, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-phenylthiourea is sourced from PubChem (CID 698294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).