1-anilino-3-phenyliminothiourea

C13H12N4S — CID 657262

IUPAC1-anilino-3-phenyliminothiourea
SMILESS=C(/N=N/c1ccccc1)NNc1ccccc1
InChIInChI=1S/C13H12N4S/c18-13(16-14-11-7-3-1-4-8-11)17-15-12-9-5-2-6-10-12/h1-10,14H,(H,16,18)/b17-15+
InChIKeyUOFGSWVZMUXXIY-BMRADRMJSA-N
MW256.33 g/mol
LogP3.67
Rot. Bonds3

About 1-anilino-3-phenyliminothiourea

1-anilino-3-phenyliminothiourea (PubChem CID 657262) has the molecular formula C13H12N4S and a molecular weight of 256.33 g/mol. Its IUPAC name is 1-anilino-3-phenyliminothiourea.

Molecular Properties

Compound Name1-anilino-3-phenyliminothiourea
PubChem CID657262
Molecular FormulaC13H12N4S
Molecular Weight256.33 g/mol
Exact Mass256.08
IUPAC Name1-anilino-3-phenyliminothiourea
SMILESS=C(/N=N/c1ccccc1)NNc1ccccc1
InChIInChI=1S/C13H12N4S/c18-13(16-14-11-7-3-1-4-8-11)17-15-12-9-5-2-6-10-12/h1-10,14H,(H,16,18)/b17-15+
InChIKeyUOFGSWVZMUXXIY-BMRADRMJSA-N
XLogP3.67
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 53.67
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': '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-anilino-3-phenyliminothiourea?
The IUPAC name of 1-anilino-3-phenyliminothiourea (CID 657262) is 1-anilino-3-phenyliminothiourea.
What is the SMILES notation for 1-anilino-3-phenyliminothiourea?
The canonical SMILES for 1-anilino-3-phenyliminothiourea is S=C(/N=N/c1ccccc1)NNc1ccccc1.
What is the InChIKey of 1-anilino-3-phenyliminothiourea?
The InChIKey is UOFGSWVZMUXXIY-BMRADRMJSA-N. The full InChI is InChI=1S/C13H12N4S/c18-13(16-14-11-7-3-1-4-8-11)17-15-12-9-5-2-6-10-12/h1-10,14H,(H,16,18)/b17-15+.
What are the key properties of 1-anilino-3-phenyliminothiourea?
1-anilino-3-phenyliminothiourea has a molecular weight of 256.33 g/mol, XLogP of 3.67, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-anilino-3-phenyliminothiourea is sourced from PubChem (CID 657262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).