[(E)-[(4-iodophenyl)-pyridin-2-ylmethylidene]amino]thiourea

C13H11IN4S — CID 54757239

IUPAC[(E)-[(4-iodophenyl)-pyridin-2-ylmethylidene]amino]thiourea
SMILESNC(=S)N/N=C(\c1ccc(I)cc1)c1ccccn1
InChIInChI=1S/C13H11IN4S/c14-10-6-4-9(5-7-10)12(17-18-13(15)19)11-3-1-2-8-16-11/h1-8H,(H3,15,18,19)/b17-12+
InChIKeyRXJHAOUDLCMCCW-SFQUDFHCSA-N
MW382.23 g/mol
LogP2.27
Rot. Bonds3

About [(E)-[(4-iodophenyl)-pyridin-2-ylmethylidene]amino]thiourea

[(E)-[(4-iodophenyl)-pyridin-2-ylmethylidene]amino]thiourea (PubChem CID 54757239) has the molecular formula C13H11IN4S and a molecular weight of 382.23 g/mol. Its IUPAC name is [(E)-[(4-iodophenyl)-pyridin-2-ylmethylidene]amino]thiourea.

Molecular Properties

Compound Name[(E)-[(4-iodophenyl)-pyridin-2-ylmethylidene]amino]thiourea
PubChem CID54757239
Molecular FormulaC13H11IN4S
Molecular Weight382.23 g/mol
Exact Mass381.97
IUPAC Name[(E)-[(4-iodophenyl)-pyridin-2-ylmethylidene]amino]thiourea
SMILESNC(=S)N/N=C(\c1ccc(I)cc1)c1ccccn1
InChIInChI=1S/C13H11IN4S/c14-10-6-4-9(5-7-10)12(17-18-13(15)19)11-3-1-2-8-16-11/h1-8H,(H3,15,18,19)/b17-12+
InChIKeyRXJHAOUDLCMCCW-SFQUDFHCSA-N
XLogP2.27
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.23
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 [(E)-[(4-iodophenyl)-pyridin-2-ylmethylidene]amino]thiourea?
The IUPAC name of [(E)-[(4-iodophenyl)-pyridin-2-ylmethylidene]amino]thiourea (CID 54757239) is [(E)-[(4-iodophenyl)-pyridin-2-ylmethylidene]amino]thiourea.
What is the SMILES notation for [(E)-[(4-iodophenyl)-pyridin-2-ylmethylidene]amino]thiourea?
The canonical SMILES for [(E)-[(4-iodophenyl)-pyridin-2-ylmethylidene]amino]thiourea is NC(=S)N/N=C(\c1ccc(I)cc1)c1ccccn1.
What is the InChIKey of [(E)-[(4-iodophenyl)-pyridin-2-ylmethylidene]amino]thiourea?
The InChIKey is RXJHAOUDLCMCCW-SFQUDFHCSA-N. The full InChI is InChI=1S/C13H11IN4S/c14-10-6-4-9(5-7-10)12(17-18-13(15)19)11-3-1-2-8-16-11/h1-8H,(H3,15,18,19)/b17-12+.
What are the key properties of [(E)-[(4-iodophenyl)-pyridin-2-ylmethylidene]amino]thiourea?
[(E)-[(4-iodophenyl)-pyridin-2-ylmethylidene]amino]thiourea has a molecular weight of 382.23 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(4-iodophenyl)-pyridin-2-ylmethylidene]amino]thiourea is sourced from PubChem (CID 54757239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).