3-amino-1-methyl-1-phenylthiourea

C8H11N3S — CID 12881175

IUPAC3-amino-1-methyl-1-phenylthiourea
SMILESCN(C(=S)NN)c1ccccc1
InChIInChI=1S/C8H11N3S/c1-11(8(12)10-9)7-5-3-2-4-6-7/h2-6H,9H2,1H3,(H,10,12)
InChIKeyHREHCYXOFYPKOP-UHFFFAOYSA-N
MW181.26 g/mol
LogP0.87
Rot. Bonds1

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

3-amino-1-methyl-1-phenylthiourea (PubChem CID 12881175) has the molecular formula C8H11N3S and a molecular weight of 181.26 g/mol. Its IUPAC name is 3-amino-1-methyl-1-phenylthiourea.

Molecular Properties

Compound Name3-amino-1-methyl-1-phenylthiourea
PubChem CID12881175
Molecular FormulaC8H11N3S
Molecular Weight181.26 g/mol
Exact Mass181.07
IUPAC Name3-amino-1-methyl-1-phenylthiourea
SMILESCN(C(=S)NN)c1ccccc1
InChIInChI=1S/C8H11N3S/c1-11(8(12)10-9)7-5-3-2-4-6-7/h2-6H,9H2,1H3,(H,10,12)
InChIKeyHREHCYXOFYPKOP-UHFFFAOYSA-N
XLogP0.87
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 ≤ 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 3-amino-1-methyl-1-phenylthiourea?
The IUPAC name of 3-amino-1-methyl-1-phenylthiourea (CID 12881175) is 3-amino-1-methyl-1-phenylthiourea.
What is the SMILES notation for 3-amino-1-methyl-1-phenylthiourea?
The canonical SMILES for 3-amino-1-methyl-1-phenylthiourea is CN(C(=S)NN)c1ccccc1.
What is the InChIKey of 3-amino-1-methyl-1-phenylthiourea?
The InChIKey is HREHCYXOFYPKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3S/c1-11(8(12)10-9)7-5-3-2-4-6-7/h2-6H,9H2,1H3,(H,10,12).
What are the key properties of 3-amino-1-methyl-1-phenylthiourea?
3-amino-1-methyl-1-phenylthiourea has a molecular weight of 181.26 g/mol, XLogP of 0.87, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-methyl-1-phenylthiourea is sourced from PubChem (CID 12881175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).