5-(diethoxyphosphorylmethyl)-N-ethyl-1,3,4-thiadiazol-2-amine

C9H18N3O3PS — CID 139599914

IUPAC5-(diethoxyphosphorylmethyl)-N-ethyl-1,3,4-thiadiazol-2-amine
SMILESCCNc1nnc(CP(=O)(OCC)OCC)s1
InChIInChI=1S/C9H18N3O3PS/c1-4-10-9-12-11-8(17-9)7-16(13,14-5-2)15-6-3/h4-7H2,1-3H3,(H,10,12)
InChIKeyFZIRBCPOAMSOIM-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.74
Rot. Bonds8

About 5-(diethoxyphosphorylmethyl)-N-ethyl-1,3,4-thiadiazol-2-amine

5-(diethoxyphosphorylmethyl)-N-ethyl-1,3,4-thiadiazol-2-amine (PubChem CID 139599914) has the molecular formula C9H18N3O3PS and a molecular weight of 279.30 g/mol. Its IUPAC name is 5-(diethoxyphosphorylmethyl)-N-ethyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-(diethoxyphosphorylmethyl)-N-ethyl-1,3,4-thiadiazol-2-amine
PubChem CID139599914
Molecular FormulaC9H18N3O3PS
Molecular Weight279.30 g/mol
Exact Mass279.08
IUPAC Name5-(diethoxyphosphorylmethyl)-N-ethyl-1,3,4-thiadiazol-2-amine
SMILESCCNc1nnc(CP(=O)(OCC)OCC)s1
InChIInChI=1S/C9H18N3O3PS/c1-4-10-9-12-11-8(17-9)7-16(13,14-5-2)15-6-3/h4-7H2,1-3H3,(H,10,12)
InChIKeyFZIRBCPOAMSOIM-UHFFFAOYSA-N
XLogP2.74
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(diethoxyphosphorylmethyl)-N-ethyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-(diethoxyphosphorylmethyl)-N-ethyl-1,3,4-thiadiazol-2-amine (CID 139599914) is 5-(diethoxyphosphorylmethyl)-N-ethyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-(diethoxyphosphorylmethyl)-N-ethyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-(diethoxyphosphorylmethyl)-N-ethyl-1,3,4-thiadiazol-2-amine is CCNc1nnc(CP(=O)(OCC)OCC)s1.
What is the InChIKey of 5-(diethoxyphosphorylmethyl)-N-ethyl-1,3,4-thiadiazol-2-amine?
The InChIKey is FZIRBCPOAMSOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N3O3PS/c1-4-10-9-12-11-8(17-9)7-16(13,14-5-2)15-6-3/h4-7H2,1-3H3,(H,10,12).
What are the key properties of 5-(diethoxyphosphorylmethyl)-N-ethyl-1,3,4-thiadiazol-2-amine?
5-(diethoxyphosphorylmethyl)-N-ethyl-1,3,4-thiadiazol-2-amine has a molecular weight of 279.30 g/mol, XLogP of 2.74, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diethoxyphosphorylmethyl)-N-ethyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 139599914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).