1-amino-3-(4-fluoro-2-iodophenyl)thiourea

C7H7FIN3S — CID 79766584

IUPAC1-amino-3-(4-fluoro-2-iodophenyl)thiourea
SMILESNNC(=S)Nc1ccc(F)cc1I
InChIInChI=1S/C7H7FIN3S/c8-4-1-2-6(5(9)3-4)11-7(13)12-10/h1-3H,10H2,(H2,11,12,13)
InChIKeySCJONJRCNUPMCP-UHFFFAOYSA-N
MW311.12 g/mol
LogP1.59
Rot. Bonds1

About 1-amino-3-(4-fluoro-2-iodophenyl)thiourea

1-amino-3-(4-fluoro-2-iodophenyl)thiourea (PubChem CID 79766584) has the molecular formula C7H7FIN3S and a molecular weight of 311.12 g/mol. Its IUPAC name is 1-amino-3-(4-fluoro-2-iodophenyl)thiourea.

Molecular Properties

Compound Name1-amino-3-(4-fluoro-2-iodophenyl)thiourea
PubChem CID79766584
Molecular FormulaC7H7FIN3S
Molecular Weight311.12 g/mol
Exact Mass310.94
IUPAC Name1-amino-3-(4-fluoro-2-iodophenyl)thiourea
SMILESNNC(=S)Nc1ccc(F)cc1I
InChIInChI=1S/C7H7FIN3S/c8-4-1-2-6(5(9)3-4)11-7(13)12-10/h1-3H,10H2,(H2,11,12,13)
InChIKeySCJONJRCNUPMCP-UHFFFAOYSA-N
XLogP1.59
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.12
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', '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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Related Compounds

1-amino-3-[4-fluoro-2-(trifluoromethyl)phenyl]thiourea
CID 51000208
4-fluoro-N-(4-fluoro-2-iodophenyl)benzamide
CID 79768923
2,4-diamino-N-(4-fluoro-2-iodophenyl)benzamide
CID 79768786
1-amino-3-(2-fluoro-4-methylphenyl)thiourea
CID 28934803
1-amino-2-butyl-3-(4-fluoro-2-iodophenyl)guanidine
CID 116515734
4,4,4-trifluoro-N-(4-fluoro-2-iodophenyl)butanamide
CID 79766480
N-(4-fluoro-2-iodophenyl)-2-sulfanylacetamide
CID 79771427
N-(4-fluoro-2-iodophenyl)-4-iodobenzamide
CID 79767050
2-carbamothioyl-N-(4-fluoro-2-iodophenyl)-2-propylpentanamide
CID 79760112
3-bromo-N-(4-fluoro-2-iodophenyl)prop-2-ynamide
CID 130731454
1-amino-3-(2-chloro-3-fluorophenyl)thiourea
CID 51000226
2-(2-aminoethyl)-N-(4-fluoro-2-iodophenyl)benzamide
CID 79766785

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(4-fluoro-2-iodophenyl)thiourea?
The IUPAC name of 1-amino-3-(4-fluoro-2-iodophenyl)thiourea (CID 79766584) is 1-amino-3-(4-fluoro-2-iodophenyl)thiourea.
What is the SMILES notation for 1-amino-3-(4-fluoro-2-iodophenyl)thiourea?
The canonical SMILES for 1-amino-3-(4-fluoro-2-iodophenyl)thiourea is NNC(=S)Nc1ccc(F)cc1I.
What is the InChIKey of 1-amino-3-(4-fluoro-2-iodophenyl)thiourea?
The InChIKey is SCJONJRCNUPMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7FIN3S/c8-4-1-2-6(5(9)3-4)11-7(13)12-10/h1-3H,10H2,(H2,11,12,13).
What are the key properties of 1-amino-3-(4-fluoro-2-iodophenyl)thiourea?
1-amino-3-(4-fluoro-2-iodophenyl)thiourea has a molecular weight of 311.12 g/mol, XLogP of 1.59, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(4-fluoro-2-iodophenyl)thiourea is sourced from PubChem (CID 79766584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).