1-amino-3-phenyliminothiourea

C7H8N4S — CID 90765354

IUPAC1-amino-3-phenyliminothiourea
SMILESNNC(=S)/N=N/c1ccccc1
InChIInChI=1S/C7H8N4S/c8-9-7(12)11-10-6-4-2-1-3-5-6/h1-5H,8H2,(H,9,12)/b11-10+
InChIKeyUVTMOBIWIRYFRJ-ZHACJKMWSA-N
MW180.24 g/mol
LogP1.52
Rot. Bonds1

About 1-amino-3-phenyliminothiourea

1-amino-3-phenyliminothiourea (PubChem CID 90765354) has the molecular formula C7H8N4S and a molecular weight of 180.24 g/mol. Its IUPAC name is 1-amino-3-phenyliminothiourea.

Molecular Properties

Compound Name1-amino-3-phenyliminothiourea
PubChem CID90765354
Molecular FormulaC7H8N4S
Molecular Weight180.24 g/mol
Exact Mass180.05
IUPAC Name1-amino-3-phenyliminothiourea
SMILESNNC(=S)/N=N/c1ccccc1
InChIInChI=1S/C7H8N4S/c8-9-7(12)11-10-6-4-2-1-3-5-6/h1-5H,8H2,(H,9,12)/b11-10+
InChIKeyUVTMOBIWIRYFRJ-ZHACJKMWSA-N
XLogP1.52
TPSA62.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.24
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'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-phenyliminothiourea?
The IUPAC name of 1-amino-3-phenyliminothiourea (CID 90765354) is 1-amino-3-phenyliminothiourea.
What is the SMILES notation for 1-amino-3-phenyliminothiourea?
The canonical SMILES for 1-amino-3-phenyliminothiourea is NNC(=S)/N=N/c1ccccc1.
What is the InChIKey of 1-amino-3-phenyliminothiourea?
The InChIKey is UVTMOBIWIRYFRJ-ZHACJKMWSA-N. The full InChI is InChI=1S/C7H8N4S/c8-9-7(12)11-10-6-4-2-1-3-5-6/h1-5H,8H2,(H,9,12)/b11-10+.
What are the key properties of 1-amino-3-phenyliminothiourea?
1-amino-3-phenyliminothiourea has a molecular weight of 180.24 g/mol, XLogP of 1.52, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-phenyliminothiourea is sourced from PubChem (CID 90765354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).