4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]thiomorpholine

C10H12N6O2S2 — CID 25105549

IUPAC4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]thiomorpholine
SMILESCn1c([N+](=O)[O-])cnc1-c1nnc(N2CCSCC2)s1
InChIInChI=1S/C10H12N6O2S2/c1-14-7(16(17)18)6-11-8(14)9-12-13-10(20-9)15-2-4-19-5-3-15/h6H,2-5H2,1H3
InChIKeyKSAULGOCBDUJIU-UHFFFAOYSA-N
MW312.38 g/mol
LogP1.40
Rot. Bonds3

About 4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]thiomorpholine

4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]thiomorpholine (PubChem CID 25105549) has the molecular formula C10H12N6O2S2 and a molecular weight of 312.38 g/mol. Its IUPAC name is 4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]thiomorpholine.

Molecular Properties

Compound Name4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]thiomorpholine
PubChem CID25105549
Molecular FormulaC10H12N6O2S2
Molecular Weight312.38 g/mol
Exact Mass312.05
IUPAC Name4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]thiomorpholine
SMILESCn1c([N+](=O)[O-])cnc1-c1nnc(N2CCSCC2)s1
InChIInChI=1S/C10H12N6O2S2/c1-14-7(16(17)18)6-11-8(14)9-12-13-10(20-9)15-2-4-19-5-3-15/h6H,2-5H2,1H3
InChIKeyKSAULGOCBDUJIU-UHFFFAOYSA-N
XLogP1.40
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]thiomorpholine?
The IUPAC name of 4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]thiomorpholine (CID 25105549) is 4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]thiomorpholine.
What is the SMILES notation for 4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]thiomorpholine?
The canonical SMILES for 4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]thiomorpholine is Cn1c([N+](=O)[O-])cnc1-c1nnc(N2CCSCC2)s1.
What is the InChIKey of 4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]thiomorpholine?
The InChIKey is KSAULGOCBDUJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N6O2S2/c1-14-7(16(17)18)6-11-8(14)9-12-13-10(20-9)15-2-4-19-5-3-15/h6H,2-5H2,1H3.
What are the key properties of 4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]thiomorpholine?
4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]thiomorpholine has a molecular weight of 312.38 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]thiomorpholine is sourced from PubChem (CID 25105549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).