[(1-benzylimidazol-2-yl)methylideneamino]thiourea

C12H13N5S — CID 3034624

IUPAC[(1-benzylimidazol-2-yl)methylideneamino]thiourea
SMILESNC(=S)NN=Cc1nccn1Cc1ccccc1
InChIInChI=1S/C12H13N5S/c13-12(18)16-15-8-11-14-6-7-17(11)9-10-4-2-1-3-5-10/h1-8H,9H2,(H3,13,16,18)
InChIKeyVAEPVBDBLDGKLQ-UHFFFAOYSA-N
MW259.34 g/mol
LogP1.10
Rot. Bonds4

About [(1-benzylimidazol-2-yl)methylideneamino]thiourea

[(1-benzylimidazol-2-yl)methylideneamino]thiourea (PubChem CID 3034624) has the molecular formula C12H13N5S and a molecular weight of 259.34 g/mol. Its IUPAC name is [(1-benzylimidazol-2-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(1-benzylimidazol-2-yl)methylideneamino]thiourea
PubChem CID3034624
Molecular FormulaC12H13N5S
Molecular Weight259.34 g/mol
Exact Mass259.09
IUPAC Name[(1-benzylimidazol-2-yl)methylideneamino]thiourea
SMILESNC(=S)NN=Cc1nccn1Cc1ccccc1
InChIInChI=1S/C12H13N5S/c13-12(18)16-15-8-11-14-6-7-17(11)9-10-4-2-1-3-5-10/h1-8H,9H2,(H3,13,16,18)
InChIKeyVAEPVBDBLDGKLQ-UHFFFAOYSA-N
XLogP1.10
TPSA68.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.34
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [(1-benzylimidazol-2-yl)methylideneamino]thiourea 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-benzylimidazol-2-yl)methylideneamino]thiourea?
The IUPAC name of [(1-benzylimidazol-2-yl)methylideneamino]thiourea (CID 3034624) is [(1-benzylimidazol-2-yl)methylideneamino]thiourea.
What is the SMILES notation for [(1-benzylimidazol-2-yl)methylideneamino]thiourea?
The canonical SMILES for [(1-benzylimidazol-2-yl)methylideneamino]thiourea is NC(=S)NN=Cc1nccn1Cc1ccccc1.
What is the InChIKey of [(1-benzylimidazol-2-yl)methylideneamino]thiourea?
The InChIKey is VAEPVBDBLDGKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5S/c13-12(18)16-15-8-11-14-6-7-17(11)9-10-4-2-1-3-5-10/h1-8H,9H2,(H3,13,16,18).
What are the key properties of [(1-benzylimidazol-2-yl)methylideneamino]thiourea?
[(1-benzylimidazol-2-yl)methylideneamino]thiourea has a molecular weight of 259.34 g/mol, XLogP of 1.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1-benzylimidazol-2-yl)methylideneamino]thiourea is sourced from PubChem (CID 3034624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).