5-[(5-iodopyrimidin-2-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile

C8H4IN5OS — CID 58712515

IUPAC5-[(5-iodopyrimidin-2-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Nc2ncc(I)cn2)s[nH]c1=O
InChIInChI=1S/C8H4IN5OS/c9-4-2-11-8(12-3-4)13-7-5(1-10)6(15)14-16-7/h2-3H,(H,14,15)(H,11,12,13)
InChIKeyJQCUAXOONSQTOZ-UHFFFAOYSA-N
MW345.13 g/mol
LogP1.45
Rot. Bonds2

About 5-[(5-iodopyrimidin-2-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile

5-[(5-iodopyrimidin-2-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile (PubChem CID 58712515) has the molecular formula C8H4IN5OS and a molecular weight of 345.13 g/mol. Its IUPAC name is 5-[(5-iodopyrimidin-2-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(5-iodopyrimidin-2-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile
PubChem CID58712515
Molecular FormulaC8H4IN5OS
Molecular Weight345.13 g/mol
Exact Mass344.92
IUPAC Name5-[(5-iodopyrimidin-2-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Nc2ncc(I)cn2)s[nH]c1=O
InChIInChI=1S/C8H4IN5OS/c9-4-2-11-8(12-3-4)13-7-5(1-10)6(15)14-16-7/h2-3H,(H,14,15)(H,11,12,13)
InChIKeyJQCUAXOONSQTOZ-UHFFFAOYSA-N
XLogP1.45
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.13
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-iodopyrimidin-2-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile?
The IUPAC name of 5-[(5-iodopyrimidin-2-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile (CID 58712515) is 5-[(5-iodopyrimidin-2-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 5-[(5-iodopyrimidin-2-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 5-[(5-iodopyrimidin-2-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile is N#Cc1c(Nc2ncc(I)cn2)s[nH]c1=O.
What is the InChIKey of 5-[(5-iodopyrimidin-2-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile?
The InChIKey is JQCUAXOONSQTOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4IN5OS/c9-4-2-11-8(12-3-4)13-7-5(1-10)6(15)14-16-7/h2-3H,(H,14,15)(H,11,12,13).
What are the key properties of 5-[(5-iodopyrimidin-2-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile?
5-[(5-iodopyrimidin-2-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile has a molecular weight of 345.13 g/mol, XLogP of 1.45, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-iodopyrimidin-2-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 58712515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).