1-amino-3-iminothiourea;bis(1,1'-biphenyl)

C25H24N4S — CID 158427000

IUPAC1-amino-3-iminothiourea;bis(1,1'-biphenyl)
SMILES[H]/N=N/C(=S)NN.c1ccc(-c2ccccc2)cc1.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/2C12H10.CH4N4S/c2*1-3-7-11(8-4-1)12-9-5-2-6-10-12;2-4-1(6)5-3/h2*1-10H;2H,3H2,(H,5,6)/b;;4-2+
InChIKeyHBEFPLFKKJQCOX-KVDNZAPZSA-N
MW412.56 g/mol
LogP6.47
Rot. Bonds2

About 1-amino-3-iminothiourea;bis(1,1'-biphenyl)

1-amino-3-iminothiourea;bis(1,1'-biphenyl) (PubChem CID 158427000) has the molecular formula C25H24N4S and a molecular weight of 412.56 g/mol. Its IUPAC name is 1-amino-3-iminothiourea;bis(1,1'-biphenyl).

Molecular Properties

Compound Name1-amino-3-iminothiourea;bis(1,1'-biphenyl)
PubChem CID158427000
Molecular FormulaC25H24N4S
Molecular Weight412.56 g/mol
Exact Mass412.17
IUPAC Name1-amino-3-iminothiourea;bis(1,1'-biphenyl)
SMILES[H]/N=N/C(=S)NN.c1ccc(-c2ccccc2)cc1.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/2C12H10.CH4N4S/c2*1-3-7-11(8-4-1)12-9-5-2-6-10-12;2-4-1(6)5-3/h2*1-10H;2H,3H2,(H,5,6)/b;;4-2+
InChIKeyHBEFPLFKKJQCOX-KVDNZAPZSA-N
XLogP6.47
TPSA74.26 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.56
LogP ≤ 56.47
H-Bond Donors ≤ 53
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-iminothiourea;bis(1,1'-biphenyl)?
The IUPAC name of 1-amino-3-iminothiourea;bis(1,1'-biphenyl) (CID 158427000) is 1-amino-3-iminothiourea;bis(1,1'-biphenyl).
What is the SMILES notation for 1-amino-3-iminothiourea;bis(1,1'-biphenyl)?
The canonical SMILES for 1-amino-3-iminothiourea;bis(1,1'-biphenyl) is [H]/N=N/C(=S)NN.c1ccc(-c2ccccc2)cc1.c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1-amino-3-iminothiourea;bis(1,1'-biphenyl)?
The InChIKey is HBEFPLFKKJQCOX-KVDNZAPZSA-N. The full InChI is InChI=1S/2C12H10.CH4N4S/c2*1-3-7-11(8-4-1)12-9-5-2-6-10-12;2-4-1(6)5-3/h2*1-10H;2H,3H2,(H,5,6)/b;;4-2+.
What are the key properties of 1-amino-3-iminothiourea;bis(1,1'-biphenyl)?
1-amino-3-iminothiourea;bis(1,1'-biphenyl) has a molecular weight of 412.56 g/mol, XLogP of 6.47, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-iminothiourea;bis(1,1'-biphenyl) is sourced from PubChem (CID 158427000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).