3,3-diethoxypropyl carbamimidothioate

C8H18N2O2S — CID 81090658

IUPAC3,3-diethoxypropyl carbamimidothioate
SMILES[H]/N=C(\N)SCCC(OCC)OCC
InChIInChI=1S/C8H18N2O2S/c1-3-11-7(12-4-2)5-6-13-8(9)10/h7H,3-6H2,1-2H3,(H3,9,10)
InChIKeyPBMQQKFWLVTIMX-UHFFFAOYSA-N
MW206.31 g/mol
LogP1.40
Rot. Bonds7

About 3,3-diethoxypropyl carbamimidothioate

3,3-diethoxypropyl carbamimidothioate (PubChem CID 81090658) has the molecular formula C8H18N2O2S and a molecular weight of 206.31 g/mol. Its IUPAC name is 3,3-diethoxypropyl carbamimidothioate.

Molecular Properties

Compound Name3,3-diethoxypropyl carbamimidothioate
PubChem CID81090658
Molecular FormulaC8H18N2O2S
Molecular Weight206.31 g/mol
Exact Mass206.11
IUPAC Name3,3-diethoxypropyl carbamimidothioate
SMILES[H]/N=C(\N)SCCC(OCC)OCC
InChIInChI=1S/C8H18N2O2S/c1-3-11-7(12-4-2)5-6-13-8(9)10/h7H,3-6H2,1-2H3,(H3,9,10)
InChIKeyPBMQQKFWLVTIMX-UHFFFAOYSA-N
XLogP1.40
TPSA68.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-diethoxypropyl carbamimidothioate?
The IUPAC name of 3,3-diethoxypropyl carbamimidothioate (CID 81090658) is 3,3-diethoxypropyl carbamimidothioate.
What is the SMILES notation for 3,3-diethoxypropyl carbamimidothioate?
The canonical SMILES for 3,3-diethoxypropyl carbamimidothioate is [H]/N=C(\N)SCCC(OCC)OCC.
What is the InChIKey of 3,3-diethoxypropyl carbamimidothioate?
The InChIKey is PBMQQKFWLVTIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O2S/c1-3-11-7(12-4-2)5-6-13-8(9)10/h7H,3-6H2,1-2H3,(H3,9,10).
What are the key properties of 3,3-diethoxypropyl carbamimidothioate?
3,3-diethoxypropyl carbamimidothioate has a molecular weight of 206.31 g/mol, XLogP of 1.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethoxypropyl carbamimidothioate is sourced from PubChem (CID 81090658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).