1,1-bis(3-methoxypropyl)-3-(thiadiazol-5-yl)urea

C11H20N4O3S — CID 118947578

IUPAC1,1-bis(3-methoxypropyl)-3-(thiadiazol-5-yl)urea
SMILESCOCCCN(CCCOC)C(=O)Nc1cnns1
InChIInChI=1S/C11H20N4O3S/c1-17-7-3-5-15(6-4-8-18-2)11(16)13-10-9-12-14-19-10/h9H,3-8H2,1-2H3,(H,13,16)
InChIKeyBHKSTFVKNUFNHK-UHFFFAOYSA-N
MW288.37 g/mol
LogP1.45
Rot. Bonds9

About 1,1-bis(3-methoxypropyl)-3-(thiadiazol-5-yl)urea

1,1-bis(3-methoxypropyl)-3-(thiadiazol-5-yl)urea (PubChem CID 118947578) has the molecular formula C11H20N4O3S and a molecular weight of 288.37 g/mol. Its IUPAC name is 1,1-bis(3-methoxypropyl)-3-(thiadiazol-5-yl)urea.

Molecular Properties

Compound Name1,1-bis(3-methoxypropyl)-3-(thiadiazol-5-yl)urea
PubChem CID118947578
Molecular FormulaC11H20N4O3S
Molecular Weight288.37 g/mol
Exact Mass288.13
IUPAC Name1,1-bis(3-methoxypropyl)-3-(thiadiazol-5-yl)urea
SMILESCOCCCN(CCCOC)C(=O)Nc1cnns1
InChIInChI=1S/C11H20N4O3S/c1-17-7-3-5-15(6-4-8-18-2)11(16)13-10-9-12-14-19-10/h9H,3-8H2,1-2H3,(H,13,16)
InChIKeyBHKSTFVKNUFNHK-UHFFFAOYSA-N
XLogP1.45
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-bis(3-methoxypropyl)-3-(thiadiazol-5-yl)urea?
The IUPAC name of 1,1-bis(3-methoxypropyl)-3-(thiadiazol-5-yl)urea (CID 118947578) is 1,1-bis(3-methoxypropyl)-3-(thiadiazol-5-yl)urea.
What is the SMILES notation for 1,1-bis(3-methoxypropyl)-3-(thiadiazol-5-yl)urea?
The canonical SMILES for 1,1-bis(3-methoxypropyl)-3-(thiadiazol-5-yl)urea is COCCCN(CCCOC)C(=O)Nc1cnns1.
What is the InChIKey of 1,1-bis(3-methoxypropyl)-3-(thiadiazol-5-yl)urea?
The InChIKey is BHKSTFVKNUFNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O3S/c1-17-7-3-5-15(6-4-8-18-2)11(16)13-10-9-12-14-19-10/h9H,3-8H2,1-2H3,(H,13,16).
What are the key properties of 1,1-bis(3-methoxypropyl)-3-(thiadiazol-5-yl)urea?
1,1-bis(3-methoxypropyl)-3-(thiadiazol-5-yl)urea has a molecular weight of 288.37 g/mol, XLogP of 1.45, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(3-methoxypropyl)-3-(thiadiazol-5-yl)urea is sourced from PubChem (CID 118947578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).