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

C9H12IN3O3S — CID 136733802

IUPAC4-(1,1-dioxo-1,4-thiazepan-4-yl)-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CCCS(=O)(=O)CC2)c1I
InChIInChI=1S/C9H12IN3O3S/c10-7-8(11-6-12-9(7)14)13-2-1-4-17(15,16)5-3-13/h6H,1-5H2,(H,11,12,14)
InChIKeyDOHJQKMBUYVLAZ-UHFFFAOYSA-N
MW369.18 g/mol
LogP-0.00
Rot. Bonds1

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

4-(1,1-dioxo-1,4-thiazepan-4-yl)-5-iodo-1H-pyrimidin-6-one (PubChem CID 136733802) has the molecular formula C9H12IN3O3S and a molecular weight of 369.18 g/mol. Its IUPAC name is 4-(1,1-dioxo-1,4-thiazepan-4-yl)-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(1,1-dioxo-1,4-thiazepan-4-yl)-5-iodo-1H-pyrimidin-6-one
PubChem CID136733802
Molecular FormulaC9H12IN3O3S
Molecular Weight369.18 g/mol
Exact Mass368.96
IUPAC Name4-(1,1-dioxo-1,4-thiazepan-4-yl)-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CCCS(=O)(=O)CC2)c1I
InChIInChI=1S/C9H12IN3O3S/c10-7-8(11-6-12-9(7)14)13-2-1-4-17(15,16)5-3-13/h6H,1-5H2,(H,11,12,14)
InChIKeyDOHJQKMBUYVLAZ-UHFFFAOYSA-N
XLogP-0.00
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.18
LogP ≤ 5-0.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-4-(1,1-dioxo-1,4-thiazepan-4-yl)-1H-pyrimidin-6-one
CID 136733803
5-chloro-4-(1,1-dioxo-1,4-thiazepan-4-yl)-1H-pyrimidin-6-one
CID 136733804
5-amino-4-(1,1-dioxo-1,4-thiazepan-4-yl)-1H-pyrimidin-6-one
CID 136733806
4-(1,1-dioxo-1,4-thiazepan-4-yl)-1H-pyrimidin-6-one
CID 136733810
4-(2-ethylsulfonylethylamino)-5-iodo-1H-pyrimidin-6-one
CID 136750486
5-iodo-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrimidin-6-one
CID 136865942
4-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-iodo-1H-pyrimidin-6-one
CID 136905778
4-[(1,1-dioxothiolan-3-yl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136955977
5-iodo-4-(3-methylsulfonylpropylamino)-1H-pyrimidin-6-one
CID 136956236
5-iodo-4-(1-methylsulfonylpropan-2-ylamino)-1H-pyrimidin-6-one
CID 136956736
4-[(1,1-dioxothiolan-2-yl)methylamino]-5-iodo-1H-pyrimidin-6-one
CID 136956950
5-iodo-4-(3-methylsulfinylpropylamino)-1H-pyrimidin-6-one
CID 136957186

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxo-1,4-thiazepan-4-yl)-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-(1,1-dioxo-1,4-thiazepan-4-yl)-5-iodo-1H-pyrimidin-6-one (CID 136733802) is 4-(1,1-dioxo-1,4-thiazepan-4-yl)-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(1,1-dioxo-1,4-thiazepan-4-yl)-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-(1,1-dioxo-1,4-thiazepan-4-yl)-5-iodo-1H-pyrimidin-6-one is O=c1[nH]cnc(N2CCCS(=O)(=O)CC2)c1I.
What is the InChIKey of 4-(1,1-dioxo-1,4-thiazepan-4-yl)-5-iodo-1H-pyrimidin-6-one?
The InChIKey is DOHJQKMBUYVLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12IN3O3S/c10-7-8(11-6-12-9(7)14)13-2-1-4-17(15,16)5-3-13/h6H,1-5H2,(H,11,12,14).
What are the key properties of 4-(1,1-dioxo-1,4-thiazepan-4-yl)-5-iodo-1H-pyrimidin-6-one?
4-(1,1-dioxo-1,4-thiazepan-4-yl)-5-iodo-1H-pyrimidin-6-one has a molecular weight of 369.18 g/mol, XLogP of -0.00, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dioxo-1,4-thiazepan-4-yl)-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136733802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).