4-cyclohexylsulfanyl-5-iodo-1H-pyrimidin-6-one

C10H13IN2OS — CID 114791115

IUPAC4-cyclohexylsulfanyl-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(SC2CCCCC2)c1I
InChIInChI=1S/C10H13IN2OS/c11-8-9(14)12-6-13-10(8)15-7-4-2-1-3-5-7/h6-7H,1-5H2,(H,12,13,14)
InChIKeyCMHYTJQNGXUKAT-UHFFFAOYSA-N
MW336.20 g/mol
LogP2.80
Rot. Bonds2

About 4-cyclohexylsulfanyl-5-iodo-1H-pyrimidin-6-one

4-cyclohexylsulfanyl-5-iodo-1H-pyrimidin-6-one (PubChem CID 114791115) has the molecular formula C10H13IN2OS and a molecular weight of 336.20 g/mol. Its IUPAC name is 4-cyclohexylsulfanyl-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-cyclohexylsulfanyl-5-iodo-1H-pyrimidin-6-one
PubChem CID114791115
Molecular FormulaC10H13IN2OS
Molecular Weight336.20 g/mol
Exact Mass335.98
IUPAC Name4-cyclohexylsulfanyl-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(SC2CCCCC2)c1I
InChIInChI=1S/C10H13IN2OS/c11-8-9(14)12-6-13-10(8)15-7-4-2-1-3-5-7/h6-7H,1-5H2,(H,12,13,14)
InChIKeyCMHYTJQNGXUKAT-UHFFFAOYSA-N
XLogP2.80
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.20
LogP ≤ 52.80
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

5-iodo-4-pentylsulfanyl-1H-pyrimidin-6-one
CID 107754002
5-iodo-4-(3-methylbutan-2-ylsulfanyl)-1H-pyrimidin-6-one
CID 107754021
5-iodo-4-(2-methylbutylsulfanyl)-1H-pyrimidin-6-one
CID 107754040
5-iodo-4-(3-methylbutylsulfanyl)-1H-pyrimidin-6-one
CID 107754058
4-ethylsulfanyl-5-iodo-1H-pyrimidin-6-one
CID 114790937
4-tert-butylsulfanyl-5-iodo-1H-pyrimidin-6-one
CID 114790940
5-iodo-4-propylsulfanyl-1H-pyrimidin-6-one
CID 114790943
4-butan-2-ylsulfanyl-5-iodo-1H-pyrimidin-6-one
CID 114791054
5-iodo-4-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one
CID 114791057
4-butylsulfanyl-5-iodo-1H-pyrimidin-6-one
CID 114791097
5-bromo-4-cyclohexylsulfanyl-1H-pyrimidin-6-one
CID 114791113
5-chloro-4-cyclohexylsulfanyl-1H-pyrimidin-6-one
CID 114791114

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexylsulfanyl-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-cyclohexylsulfanyl-5-iodo-1H-pyrimidin-6-one (CID 114791115) is 4-cyclohexylsulfanyl-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-cyclohexylsulfanyl-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-cyclohexylsulfanyl-5-iodo-1H-pyrimidin-6-one is O=c1[nH]cnc(SC2CCCCC2)c1I.
What is the InChIKey of 4-cyclohexylsulfanyl-5-iodo-1H-pyrimidin-6-one?
The InChIKey is CMHYTJQNGXUKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13IN2OS/c11-8-9(14)12-6-13-10(8)15-7-4-2-1-3-5-7/h6-7H,1-5H2,(H,12,13,14).
What are the key properties of 4-cyclohexylsulfanyl-5-iodo-1H-pyrimidin-6-one?
4-cyclohexylsulfanyl-5-iodo-1H-pyrimidin-6-one has a molecular weight of 336.20 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexylsulfanyl-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 114791115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).