1-amino-1-methyl-3-phenylthiourea

C8H11N3S — CID 853583

IUPAC1-amino-1-methyl-3-phenylthiourea
SMILESCN(N)C(=S)Nc1ccccc1
InChIInChI=1S/C8H11N3S/c1-11(9)8(12)10-7-5-3-2-4-6-7/h2-6H,9H2,1H3,(H,10,12)
InChIKeyYZGLZXFPFUCNQE-UHFFFAOYSA-N
MW181.26 g/mol
LogP1.19
Rot. Bonds1

About 1-amino-1-methyl-3-phenylthiourea

1-amino-1-methyl-3-phenylthiourea (PubChem CID 853583) has the molecular formula C8H11N3S and a molecular weight of 181.26 g/mol. Its IUPAC name is 1-amino-1-methyl-3-phenylthiourea.

Molecular Properties

Compound Name1-amino-1-methyl-3-phenylthiourea
PubChem CID853583
Molecular FormulaC8H11N3S
Molecular Weight181.26 g/mol
Exact Mass181.07
IUPAC Name1-amino-1-methyl-3-phenylthiourea
SMILESCN(N)C(=S)Nc1ccccc1
InChIInChI=1S/C8H11N3S/c1-11(9)8(12)10-7-5-3-2-4-6-7/h2-6H,9H2,1H3,(H,10,12)
InChIKeyYZGLZXFPFUCNQE-UHFFFAOYSA-N
XLogP1.19
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 51.19
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'}

Analyze 1-amino-1-methyl-3-phenylthiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-amino-1-methyl-3-phenylthiourea?
The IUPAC name of 1-amino-1-methyl-3-phenylthiourea (CID 853583) is 1-amino-1-methyl-3-phenylthiourea.
What is the SMILES notation for 1-amino-1-methyl-3-phenylthiourea?
The canonical SMILES for 1-amino-1-methyl-3-phenylthiourea is CN(N)C(=S)Nc1ccccc1.
What is the InChIKey of 1-amino-1-methyl-3-phenylthiourea?
The InChIKey is YZGLZXFPFUCNQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3S/c1-11(9)8(12)10-7-5-3-2-4-6-7/h2-6H,9H2,1H3,(H,10,12).
What are the key properties of 1-amino-1-methyl-3-phenylthiourea?
1-amino-1-methyl-3-phenylthiourea has a molecular weight of 181.26 g/mol, XLogP of 1.19, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-1-methyl-3-phenylthiourea is sourced from PubChem (CID 853583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).