[[3-(2-fluoro-4-iodoanilino)pyridine-4-carbonyl]amino]thiourea

C13H11FIN5OS — CID 59026765

IUPAC[[3-(2-fluoro-4-iodoanilino)pyridine-4-carbonyl]amino]thiourea
SMILESNC(=S)NNC(=O)c1ccncc1Nc1ccc(I)cc1F
InChIInChI=1S/C13H11FIN5OS/c14-9-5-7(15)1-2-10(9)18-11-6-17-4-3-8(11)12(21)19-20-13(16)22/h1-6,18H,(H,19,21)(H3,16,20,22)
InChIKeySNKLJBHKZQKXMA-UHFFFAOYSA-N
MW431.23 g/mol
LogP2.05
Rot. Bonds3

About [[3-(2-fluoro-4-iodoanilino)pyridine-4-carbonyl]amino]thiourea

[[3-(2-fluoro-4-iodoanilino)pyridine-4-carbonyl]amino]thiourea (PubChem CID 59026765) has the molecular formula C13H11FIN5OS and a molecular weight of 431.23 g/mol. Its IUPAC name is [[3-(2-fluoro-4-iodoanilino)pyridine-4-carbonyl]amino]thiourea.

Molecular Properties

Compound Name[[3-(2-fluoro-4-iodoanilino)pyridine-4-carbonyl]amino]thiourea
PubChem CID59026765
Molecular FormulaC13H11FIN5OS
Molecular Weight431.23 g/mol
Exact Mass430.97
IUPAC Name[[3-(2-fluoro-4-iodoanilino)pyridine-4-carbonyl]amino]thiourea
SMILESNC(=S)NNC(=O)c1ccncc1Nc1ccc(I)cc1F
InChIInChI=1S/C13H11FIN5OS/c14-9-5-7(15)1-2-10(9)18-11-6-17-4-3-8(11)12(21)19-20-13(16)22/h1-6,18H,(H,19,21)(H3,16,20,22)
InChIKeySNKLJBHKZQKXMA-UHFFFAOYSA-N
XLogP2.05
TPSA92.07 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.23
LogP ≤ 52.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

3-(2-fluoro-4-iodoanilino)-N'-(4-methylphenyl)pyridine-4-carbohydrazide
CID 11532734
ethyl 2-amino-2-[[3-(2-fluoro-4-iodoanilino)pyridine-4-carbonyl]hydrazinylidene]acetate
CID 68852573
3-(2-fluoro-4-iodoanilino)-N-morpholin-4-ylpyridine-4-carboxamide
CID 11575838
(2-benzoylhydrazinyl) 3-(2-fluoro-4-iodoanilino)pyridine-4-carboxylate
CID 67251550
3-(2-fluoro-4-methylanilino)pyridine-4-carboxamide
CID 143220427
3-(2-fluoro-4-methylanilino)pyridine-4-carbohydrazide
CID 143220406
3-(2-fluoro-4-iodoanilino)-N-[2-(oxan-2-yl)ethoxy]pyridine-4-carboxamide
CID 143220424
tert-butyl 3-[[3-(2-fluoro-4-iodoanilino)pyridine-4-carbonyl]amino]azetidine-1-carboxylate
CID 164538746
3-(2-fluoro-4-iodophenyl)pyridine-4-carboxamide
CID 141254692
[5-[3-(2-fluoro-4-iodoanilino)-4-pyridinyl]-1,3,4-oxadiazol-2-yl]carbamic acid
CID 141187122
3-(2-chloro-4-iodoanilino)-N-phenylmethoxypyridine-4-carboxamide
CID 11677348
N-(2-fluoro-4-iodophenyl)-3-nitropyridin-4-amine
CID 69022484

Frequently Asked Questions

What is the IUPAC name of [[3-(2-fluoro-4-iodoanilino)pyridine-4-carbonyl]amino]thiourea?
The IUPAC name of [[3-(2-fluoro-4-iodoanilino)pyridine-4-carbonyl]amino]thiourea (CID 59026765) is [[3-(2-fluoro-4-iodoanilino)pyridine-4-carbonyl]amino]thiourea.
What is the SMILES notation for [[3-(2-fluoro-4-iodoanilino)pyridine-4-carbonyl]amino]thiourea?
The canonical SMILES for [[3-(2-fluoro-4-iodoanilino)pyridine-4-carbonyl]amino]thiourea is NC(=S)NNC(=O)c1ccncc1Nc1ccc(I)cc1F.
What is the InChIKey of [[3-(2-fluoro-4-iodoanilino)pyridine-4-carbonyl]amino]thiourea?
The InChIKey is SNKLJBHKZQKXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FIN5OS/c14-9-5-7(15)1-2-10(9)18-11-6-17-4-3-8(11)12(21)19-20-13(16)22/h1-6,18H,(H,19,21)(H3,16,20,22).
What are the key properties of [[3-(2-fluoro-4-iodoanilino)pyridine-4-carbonyl]amino]thiourea?
[[3-(2-fluoro-4-iodoanilino)pyridine-4-carbonyl]amino]thiourea has a molecular weight of 431.23 g/mol, XLogP of 2.05, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-(2-fluoro-4-iodoanilino)pyridine-4-carbonyl]amino]thiourea is sourced from PubChem (CID 59026765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).