5-iodo-4-(1,4-thiazepan-4-yl)-1H-pyrimidin-6-one

C9H12IN3OS — CID 136970987

IUPAC5-iodo-4-(1,4-thiazepan-4-yl)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CCCSCC2)c1I
InChIInChI=1S/C9H12IN3OS/c10-7-8(11-6-12-9(7)14)13-2-1-4-15-5-3-13/h6H,1-5H2,(H,11,12,14)
InChIKeyYBQVBEIIWNSZDY-UHFFFAOYSA-N
MW337.19 g/mol
LogP1.32
Rot. Bonds1

About 5-iodo-4-(1,4-thiazepan-4-yl)-1H-pyrimidin-6-one

5-iodo-4-(1,4-thiazepan-4-yl)-1H-pyrimidin-6-one (PubChem CID 136970987) has the molecular formula C9H12IN3OS and a molecular weight of 337.19 g/mol. Its IUPAC name is 5-iodo-4-(1,4-thiazepan-4-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-(1,4-thiazepan-4-yl)-1H-pyrimidin-6-one
PubChem CID136970987
Molecular FormulaC9H12IN3OS
Molecular Weight337.19 g/mol
Exact Mass336.97
IUPAC Name5-iodo-4-(1,4-thiazepan-4-yl)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CCCSCC2)c1I
InChIInChI=1S/C9H12IN3OS/c10-7-8(11-6-12-9(7)14)13-2-1-4-15-5-3-13/h6H,1-5H2,(H,11,12,14)
InChIKeyYBQVBEIIWNSZDY-UHFFFAOYSA-N
XLogP1.32
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.19
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-iodo-4-(thiolan-3-ylamino)-1H-pyrimidin-6-one
CID 136726595
4-(1,1-dioxo-1,4-thiazepan-4-yl)-5-iodo-1H-pyrimidin-6-one
CID 136733802
4-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-iodo-1H-pyrimidin-6-one
CID 136905778
4-(2,6-dimethylthiomorpholin-4-yl)-5-iodo-1H-pyrimidin-6-one
CID 136957898
5-iodo-4-[methyl(thiolan-3-yl)amino]-1H-pyrimidin-6-one
CID 136970761
5-chloro-4-(1,4-thiazepan-4-yl)-1H-pyrimidin-6-one
CID 136970985
5-bromo-4-(1,4-thiazepan-4-yl)-1H-pyrimidin-6-one
CID 136970986
5-iodo-4-(3-methylthiomorpholin-4-yl)-1H-pyrimidin-6-one
CID 136971321
5-iodo-4-[methyl(2-methylsulfanylethyl)amino]-1H-pyrimidin-6-one
CID 136971571
5-iodo-4-[methyl(1-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one
CID 136971574
5-iodo-4-[methyl(1-methylsulfanylpropan-2-yl)amino]-1H-pyrimidin-6-one
CID 136971577
5-iodo-4-(2-methylthiomorpholin-4-yl)-1H-pyrimidin-6-one
CID 136971614

Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-(1,4-thiazepan-4-yl)-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-(1,4-thiazepan-4-yl)-1H-pyrimidin-6-one (CID 136970987) is 5-iodo-4-(1,4-thiazepan-4-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-(1,4-thiazepan-4-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-(1,4-thiazepan-4-yl)-1H-pyrimidin-6-one is O=c1[nH]cnc(N2CCCSCC2)c1I.
What is the InChIKey of 5-iodo-4-(1,4-thiazepan-4-yl)-1H-pyrimidin-6-one?
The InChIKey is YBQVBEIIWNSZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12IN3OS/c10-7-8(11-6-12-9(7)14)13-2-1-4-15-5-3-13/h6H,1-5H2,(H,11,12,14).
What are the key properties of 5-iodo-4-(1,4-thiazepan-4-yl)-1H-pyrimidin-6-one?
5-iodo-4-(1,4-thiazepan-4-yl)-1H-pyrimidin-6-one has a molecular weight of 337.19 g/mol, XLogP of 1.32, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-(1,4-thiazepan-4-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136970987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).