4-chloro-5-imino-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidine 5-oxide

C7H8ClN3OS — CID 138987716

IUPAC4-chloro-5-imino-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidine 5-oxide
SMILES[H]N=S1(=O)CCCc2ncnc(Cl)c21
InChIInChI=1S/C7H8ClN3OS/c8-7-6-5(10-4-11-7)2-1-3-13(6,9)12/h4,9H,1-3H2
InChIKeyVABCFNIOSJTNGU-UHFFFAOYSA-N
MW217.68 g/mol
LogP1.48
Rot. Bonds

About 4-chloro-5-imino-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidine 5-oxide

4-chloro-5-imino-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidine 5-oxide (PubChem CID 138987716) has the molecular formula C7H8ClN3OS and a molecular weight of 217.68 g/mol. Its IUPAC name is 4-chloro-5-imino-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidine 5-oxide.

Molecular Properties

Compound Name4-chloro-5-imino-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidine 5-oxide
PubChem CID138987716
Molecular FormulaC7H8ClN3OS
Molecular Weight217.68 g/mol
Exact Mass217.01
IUPAC Name4-chloro-5-imino-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidine 5-oxide
SMILES[H]N=S1(=O)CCCc2ncnc(Cl)c21
InChIInChI=1S/C7H8ClN3OS/c8-7-6-5(10-4-11-7)2-1-3-13(6,9)12/h4,9H,1-3H2
InChIKeyVABCFNIOSJTNGU-UHFFFAOYSA-N
XLogP1.48
TPSA66.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.68
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-imino-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidine 5-oxide?
The IUPAC name of 4-chloro-5-imino-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidine 5-oxide (CID 138987716) is 4-chloro-5-imino-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidine 5-oxide.
What is the SMILES notation for 4-chloro-5-imino-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidine 5-oxide?
The canonical SMILES for 4-chloro-5-imino-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidine 5-oxide is [H]N=S1(=O)CCCc2ncnc(Cl)c21.
What is the InChIKey of 4-chloro-5-imino-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidine 5-oxide?
The InChIKey is VABCFNIOSJTNGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClN3OS/c8-7-6-5(10-4-11-7)2-1-3-13(6,9)12/h4,9H,1-3H2.
What are the key properties of 4-chloro-5-imino-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidine 5-oxide?
4-chloro-5-imino-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidine 5-oxide has a molecular weight of 217.68 g/mol, XLogP of 1.48, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-imino-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidine 5-oxide is sourced from PubChem (CID 138987716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).