1-amino-3-benzyl-1-methylthiourea

C9H13N3S — CID 2376171

IUPAC1-amino-3-benzyl-1-methylthiourea
SMILESCN(N)C(=S)NCc1ccccc1
InChIInChI=1S/C9H13N3S/c1-12(10)9(13)11-7-8-5-3-2-4-6-8/h2-6H,7,10H2,1H3,(H,11,13)
InChIKeyHIAIXBMYEIAKJX-UHFFFAOYSA-N
MW195.29 g/mol
LogP0.87
Rot. Bonds2

About 1-amino-3-benzyl-1-methylthiourea

1-amino-3-benzyl-1-methylthiourea (PubChem CID 2376171) has the molecular formula C9H13N3S and a molecular weight of 195.29 g/mol. Its IUPAC name is 1-amino-3-benzyl-1-methylthiourea.

Molecular Properties

Compound Name1-amino-3-benzyl-1-methylthiourea
PubChem CID2376171
Molecular FormulaC9H13N3S
Molecular Weight195.29 g/mol
Exact Mass195.08
IUPAC Name1-amino-3-benzyl-1-methylthiourea
SMILESCN(N)C(=S)NCc1ccccc1
InChIInChI=1S/C9H13N3S/c1-12(10)9(13)11-7-8-5-3-2-4-6-8/h2-6H,7,10H2,1H3,(H,11,13)
InChIKeyHIAIXBMYEIAKJX-UHFFFAOYSA-N
XLogP0.87
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.29
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-benzyl-1-methylthiourea?
The IUPAC name of 1-amino-3-benzyl-1-methylthiourea (CID 2376171) is 1-amino-3-benzyl-1-methylthiourea.
What is the SMILES notation for 1-amino-3-benzyl-1-methylthiourea?
The canonical SMILES for 1-amino-3-benzyl-1-methylthiourea is CN(N)C(=S)NCc1ccccc1.
What is the InChIKey of 1-amino-3-benzyl-1-methylthiourea?
The InChIKey is HIAIXBMYEIAKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3S/c1-12(10)9(13)11-7-8-5-3-2-4-6-8/h2-6H,7,10H2,1H3,(H,11,13).
What are the key properties of 1-amino-3-benzyl-1-methylthiourea?
1-amino-3-benzyl-1-methylthiourea has a molecular weight of 195.29 g/mol, XLogP of 0.87, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-benzyl-1-methylthiourea is sourced from PubChem (CID 2376171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).