1-benzyl-3-methylthiourea

C9H12N2S — CID 2735489

IUPAC1-benzyl-3-methylthiourea
SMILESCNC(=S)NCc1ccccc1
InChIInChI=1S/C9H12N2S/c1-10-9(12)11-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H2,10,11,12)
InChIKeyGDUBTTXVKWIAKV-UHFFFAOYSA-N
MW180.28 g/mol
LogP1.28
Rot. Bonds2

About 1-benzyl-3-methylthiourea

1-benzyl-3-methylthiourea (PubChem CID 2735489) has the molecular formula C9H12N2S and a molecular weight of 180.28 g/mol. Its IUPAC name is 1-benzyl-3-methylthiourea.

Molecular Properties

Compound Name1-benzyl-3-methylthiourea
PubChem CID2735489
Molecular FormulaC9H12N2S
Molecular Weight180.28 g/mol
Exact Mass180.07
IUPAC Name1-benzyl-3-methylthiourea
SMILESCNC(=S)NCc1ccccc1
InChIInChI=1S/C9H12N2S/c1-10-9(12)11-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H2,10,11,12)
InChIKeyGDUBTTXVKWIAKV-UHFFFAOYSA-N
XLogP1.28
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.28
LogP ≤ 51.28
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-benzyl-3-methylthiourea?
The IUPAC name of 1-benzyl-3-methylthiourea (CID 2735489) is 1-benzyl-3-methylthiourea.
What is the SMILES notation for 1-benzyl-3-methylthiourea?
The canonical SMILES for 1-benzyl-3-methylthiourea is CNC(=S)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-methylthiourea?
The InChIKey is GDUBTTXVKWIAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2S/c1-10-9(12)11-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H2,10,11,12).
What are the key properties of 1-benzyl-3-methylthiourea?
1-benzyl-3-methylthiourea has a molecular weight of 180.28 g/mol, XLogP of 1.28, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-methylthiourea is sourced from PubChem (CID 2735489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).