3-benzyl-1,1-dimethylthiourea

C10H14N2S — CID 855080

IUPAC3-benzyl-1,1-dimethylthiourea
SMILESCN(C)C(=S)NCc1ccccc1
InChIInChI=1S/C10H14N2S/c1-12(2)10(13)11-8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,11,13)
InChIKeyXZGRYNLIECOIAV-UHFFFAOYSA-N
MW194.30 g/mol
LogP1.62
Rot. Bonds2

About 3-benzyl-1,1-dimethylthiourea

3-benzyl-1,1-dimethylthiourea (PubChem CID 855080) has the molecular formula C10H14N2S and a molecular weight of 194.30 g/mol. Its IUPAC name is 3-benzyl-1,1-dimethylthiourea.

Molecular Properties

Compound Name3-benzyl-1,1-dimethylthiourea
PubChem CID855080
Molecular FormulaC10H14N2S
Molecular Weight194.30 g/mol
Exact Mass194.09
IUPAC Name3-benzyl-1,1-dimethylthiourea
SMILESCN(C)C(=S)NCc1ccccc1
InChIInChI=1S/C10H14N2S/c1-12(2)10(13)11-8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,11,13)
InChIKeyXZGRYNLIECOIAV-UHFFFAOYSA-N
XLogP1.62
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.30
LogP ≤ 51.62
H-Bond Donors ≤ 51
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 3-benzyl-1,1-dimethylthiourea?
The IUPAC name of 3-benzyl-1,1-dimethylthiourea (CID 855080) is 3-benzyl-1,1-dimethylthiourea.
What is the SMILES notation for 3-benzyl-1,1-dimethylthiourea?
The canonical SMILES for 3-benzyl-1,1-dimethylthiourea is CN(C)C(=S)NCc1ccccc1.
What is the InChIKey of 3-benzyl-1,1-dimethylthiourea?
The InChIKey is XZGRYNLIECOIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2S/c1-12(2)10(13)11-8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,11,13).
What are the key properties of 3-benzyl-1,1-dimethylthiourea?
3-benzyl-1,1-dimethylthiourea has a molecular weight of 194.30 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1,1-dimethylthiourea is sourced from PubChem (CID 855080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).