6-imino-2-(1-iodoethyl)-5,7-dihydrothieno[3,4-d]pyrimidine 6-oxide

C8H10IN3OS — CID 142414041

IUPAC6-imino-2-(1-iodoethyl)-5,7-dihydrothieno[3,4-d]pyrimidine 6-oxide
SMILES[H]N=S1(=O)Cc2cnc(C(C)I)nc2C1
InChIInChI=1S/C8H10IN3OS/c1-5(9)8-11-2-6-3-14(10,13)4-7(6)12-8/h2,5,10H,3-4H2,1H3
InChIKeyXZELRTQEVJUNRQ-UHFFFAOYSA-N
MW323.16 g/mol
LogP2.03
Rot. Bonds1

About 6-imino-2-(1-iodoethyl)-5,7-dihydrothieno[3,4-d]pyrimidine 6-oxide

6-imino-2-(1-iodoethyl)-5,7-dihydrothieno[3,4-d]pyrimidine 6-oxide (PubChem CID 142414041) has the molecular formula C8H10IN3OS and a molecular weight of 323.16 g/mol. Its IUPAC name is 6-imino-2-(1-iodoethyl)-5,7-dihydrothieno[3,4-d]pyrimidine 6-oxide.

Molecular Properties

Compound Name6-imino-2-(1-iodoethyl)-5,7-dihydrothieno[3,4-d]pyrimidine 6-oxide
PubChem CID142414041
Molecular FormulaC8H10IN3OS
Molecular Weight323.16 g/mol
Exact Mass322.96
IUPAC Name6-imino-2-(1-iodoethyl)-5,7-dihydrothieno[3,4-d]pyrimidine 6-oxide
SMILES[H]N=S1(=O)Cc2cnc(C(C)I)nc2C1
InChIInChI=1S/C8H10IN3OS/c1-5(9)8-11-2-6-3-14(10,13)4-7(6)12-8/h2,5,10H,3-4H2,1H3
InChIKeyXZELRTQEVJUNRQ-UHFFFAOYSA-N
XLogP2.03
TPSA66.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.16
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-imino-2-(1-iodoethyl)-5,7-dihydrothieno[3,4-d]pyrimidine 6-oxide?
The IUPAC name of 6-imino-2-(1-iodoethyl)-5,7-dihydrothieno[3,4-d]pyrimidine 6-oxide (CID 142414041) is 6-imino-2-(1-iodoethyl)-5,7-dihydrothieno[3,4-d]pyrimidine 6-oxide.
What is the SMILES notation for 6-imino-2-(1-iodoethyl)-5,7-dihydrothieno[3,4-d]pyrimidine 6-oxide?
The canonical SMILES for 6-imino-2-(1-iodoethyl)-5,7-dihydrothieno[3,4-d]pyrimidine 6-oxide is [H]N=S1(=O)Cc2cnc(C(C)I)nc2C1.
What is the InChIKey of 6-imino-2-(1-iodoethyl)-5,7-dihydrothieno[3,4-d]pyrimidine 6-oxide?
The InChIKey is XZELRTQEVJUNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10IN3OS/c1-5(9)8-11-2-6-3-14(10,13)4-7(6)12-8/h2,5,10H,3-4H2,1H3.
What are the key properties of 6-imino-2-(1-iodoethyl)-5,7-dihydrothieno[3,4-d]pyrimidine 6-oxide?
6-imino-2-(1-iodoethyl)-5,7-dihydrothieno[3,4-d]pyrimidine 6-oxide has a molecular weight of 323.16 g/mol, XLogP of 2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-imino-2-(1-iodoethyl)-5,7-dihydrothieno[3,4-d]pyrimidine 6-oxide is sourced from PubChem (CID 142414041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).