6-(3-iodophenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile

C11H6IN3OS — CID 21231577

IUPAC6-(3-iodophenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2cccc(I)c2)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C11H6IN3OS/c12-7-3-1-2-6(4-7)9-8(5-13)10(16)15-11(17)14-9/h1-4H,(H2,14,15,16,17)
InChIKeyNUSAVKOOXFTJJH-UHFFFAOYSA-N
MW355.16 g/mol
LogP2.58
Rot. Bonds1

About 6-(3-iodophenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile

6-(3-iodophenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile (PubChem CID 21231577) has the molecular formula C11H6IN3OS and a molecular weight of 355.16 g/mol. Its IUPAC name is 6-(3-iodophenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name6-(3-iodophenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
PubChem CID21231577
Molecular FormulaC11H6IN3OS
Molecular Weight355.16 g/mol
Exact Mass354.93
IUPAC Name6-(3-iodophenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2cccc(I)c2)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C11H6IN3OS/c12-7-3-1-2-6(4-7)9-8(5-13)10(16)15-11(17)14-9/h1-4H,(H2,14,15,16,17)
InChIKeyNUSAVKOOXFTJJH-UHFFFAOYSA-N
XLogP2.58
TPSA72.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.16
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-oxo-2-sulfanylidene-6-[3-(trifluoromethoxy)phenyl]-1H-pyrimidine-5-carbonitrile
CID 87914927
2-[3-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)phenyl]benzoic acid
CID 134433718
6-[3-(1-benzothiophen-2-yl)phenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
CID 87914925
3-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)-N-phenylbenzamide
CID 176980326
3-[3-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)phenyl]-4-fluorobenzoic acid
CID 134497319
6-(4-methoxy-3-thiophen-2-ylphenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
CID 87914923
6-(2-tert-butylpyrimidin-5-yl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
CID 135156505
6-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
CID 21213895
6-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
CID 4030206
6-[5-(4-bromophenyl)-1,3-oxazol-4-yl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
CID 11428801
6-[6-(2,2-difluoro-1-methylcyclopropyl)-3-pyridinyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
CID 135156366
6-(4-hydroxyphenyl)-2,4-dioxo-1H-pyrimidine-5-carbonitrile
CID 71530939

Frequently Asked Questions

What is the IUPAC name of 6-(3-iodophenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 6-(3-iodophenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile (CID 21231577) is 6-(3-iodophenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 6-(3-iodophenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 6-(3-iodophenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile is N#Cc1c(-c2cccc(I)c2)[nH]c(=S)[nH]c1=O.
What is the InChIKey of 6-(3-iodophenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The InChIKey is NUSAVKOOXFTJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6IN3OS/c12-7-3-1-2-6(4-7)9-8(5-13)10(16)15-11(17)14-9/h1-4H,(H2,14,15,16,17).
What are the key properties of 6-(3-iodophenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?
6-(3-iodophenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile has a molecular weight of 355.16 g/mol, XLogP of 2.58, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-iodophenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 21231577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).