1-anilino-3-(4-iodophenyl)iminothiourea

C13H11IN4S — CID 10474980

IUPAC1-anilino-3-(4-iodophenyl)iminothiourea
SMILESS=C(/N=N/c1ccc(I)cc1)NNc1ccccc1
InChIInChI=1S/C13H11IN4S/c14-10-6-8-12(9-7-10)16-18-13(19)17-15-11-4-2-1-3-5-11/h1-9,15H,(H,17,19)/b18-16+
InChIKeyMXPOWQDEOAOHCA-FBMGVBCBSA-N
MW382.23 g/mol
LogP4.28
Rot. Bonds3

About 1-anilino-3-(4-iodophenyl)iminothiourea

1-anilino-3-(4-iodophenyl)iminothiourea (PubChem CID 10474980) has the molecular formula C13H11IN4S and a molecular weight of 382.23 g/mol. Its IUPAC name is 1-anilino-3-(4-iodophenyl)iminothiourea.

Molecular Properties

Compound Name1-anilino-3-(4-iodophenyl)iminothiourea
PubChem CID10474980
Molecular FormulaC13H11IN4S
Molecular Weight382.23 g/mol
Exact Mass381.97
IUPAC Name1-anilino-3-(4-iodophenyl)iminothiourea
SMILESS=C(/N=N/c1ccc(I)cc1)NNc1ccccc1
InChIInChI=1S/C13H11IN4S/c14-10-6-8-12(9-7-10)16-18-13(19)17-15-11-4-2-1-3-5-11/h1-9,15H,(H,17,19)/b18-16+
InChIKeyMXPOWQDEOAOHCA-FBMGVBCBSA-N
XLogP4.28
TPSA48.78 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 ≤ 54.28
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': '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 1-anilino-3-(4-iodophenyl)iminothiourea?
The IUPAC name of 1-anilino-3-(4-iodophenyl)iminothiourea (CID 10474980) is 1-anilino-3-(4-iodophenyl)iminothiourea.
What is the SMILES notation for 1-anilino-3-(4-iodophenyl)iminothiourea?
The canonical SMILES for 1-anilino-3-(4-iodophenyl)iminothiourea is S=C(/N=N/c1ccc(I)cc1)NNc1ccccc1.
What is the InChIKey of 1-anilino-3-(4-iodophenyl)iminothiourea?
The InChIKey is MXPOWQDEOAOHCA-FBMGVBCBSA-N. The full InChI is InChI=1S/C13H11IN4S/c14-10-6-8-12(9-7-10)16-18-13(19)17-15-11-4-2-1-3-5-11/h1-9,15H,(H,17,19)/b18-16+.
What are the key properties of 1-anilino-3-(4-iodophenyl)iminothiourea?
1-anilino-3-(4-iodophenyl)iminothiourea has a molecular weight of 382.23 g/mol, XLogP of 4.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-anilino-3-(4-iodophenyl)iminothiourea is sourced from PubChem (CID 10474980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).