5-iodo-2-[(2-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one

C12H11IN2OS — CID 66315338

IUPAC5-iodo-2-[(2-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one
SMILESCc1ccccc1SCc1ncc(I)c(=O)[nH]1
InChIInChI=1S/C12H11IN2OS/c1-8-4-2-3-5-10(8)17-7-11-14-6-9(13)12(16)15-11/h2-6H,7H2,1H3,(H,14,15,16)
InChIKeyNABODOSNHXFNCT-UHFFFAOYSA-N
MW358.20 g/mol
LogP2.98
Rot. Bonds3

About 5-iodo-2-[(2-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one

5-iodo-2-[(2-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one (PubChem CID 66315338) has the molecular formula C12H11IN2OS and a molecular weight of 358.20 g/mol. Its IUPAC name is 5-iodo-2-[(2-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-2-[(2-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one
PubChem CID66315338
Molecular FormulaC12H11IN2OS
Molecular Weight358.20 g/mol
Exact Mass357.96
IUPAC Name5-iodo-2-[(2-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one
SMILESCc1ccccc1SCc1ncc(I)c(=O)[nH]1
InChIInChI=1S/C12H11IN2OS/c1-8-4-2-3-5-10(8)17-7-11-14-6-9(13)12(16)15-11/h2-6H,7H2,1H3,(H,14,15,16)
InChIKeyNABODOSNHXFNCT-UHFFFAOYSA-N
XLogP2.98
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.20
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-methylphenyl)sulfanylmethyl]-1H-imidazole-5-carbaldehyde
CID 66097415
methyl 2-[(2-methylphenyl)sulfanylmethyl]-1H-imidazole-5-carboxylate
CID 66097402
5-ethyl-4-hydroxy-2-[(2-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one
CID 66094453
2-[(2-methylphenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
CID 136941025
5-iodo-2-propyl-1H-pyrimidin-6-one
CID 66316785
5-iodo-2-(2-methylpropyl)-1H-pyrimidin-6-one
CID 66316159
5-amino-2-[(2-chlorophenyl)sulfanylmethyl]-1H-pyrimidin-6-one
CID 114207012
2-[(2-bromophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 66144099
2-(ethoxymethyl)-5-iodo-1H-pyrimidin-6-one
CID 66316585
4-chloro-5-[(2-methylphenyl)sulfanylmethyl]-1,2-oxazol-3-one
CID 13279343
4-methyl-2-[(2-methylphenyl)sulfanylmethyl]-1,4-dihydroimidazol-5-one
CID 106952016
2-[(3,5-difluorophenyl)methyl]-5-iodo-1H-pyrimidin-6-one
CID 66314507

Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-[(2-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-2-[(2-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one (CID 66315338) is 5-iodo-2-[(2-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-2-[(2-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-2-[(2-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one is Cc1ccccc1SCc1ncc(I)c(=O)[nH]1.
What is the InChIKey of 5-iodo-2-[(2-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one?
The InChIKey is NABODOSNHXFNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11IN2OS/c1-8-4-2-3-5-10(8)17-7-11-14-6-9(13)12(16)15-11/h2-6H,7H2,1H3,(H,14,15,16).
What are the key properties of 5-iodo-2-[(2-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one?
5-iodo-2-[(2-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one has a molecular weight of 358.20 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-[(2-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 66315338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).