1,1-diethyl-3-(oxolan-2-ylmethyl)thiourea

C10H20N2OS — CID 19652947

IUPAC1,1-diethyl-3-(oxolan-2-ylmethyl)thiourea
SMILESCCN(CC)C(=S)NCC1CCCO1
InChIInChI=1S/C10H20N2OS/c1-3-12(4-2)10(14)11-8-9-6-5-7-13-9/h9H,3-8H2,1-2H3,(H,11,14)
InChIKeyPRSJVUCKIISZOV-UHFFFAOYSA-N
MW216.35 g/mol
LogP1.38
Rot. Bonds4

About 1,1-diethyl-3-(oxolan-2-ylmethyl)thiourea

1,1-diethyl-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 19652947) has the molecular formula C10H20N2OS and a molecular weight of 216.35 g/mol. Its IUPAC name is 1,1-diethyl-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1,1-diethyl-3-(oxolan-2-ylmethyl)thiourea
PubChem CID19652947
Molecular FormulaC10H20N2OS
Molecular Weight216.35 g/mol
Exact Mass216.13
IUPAC Name1,1-diethyl-3-(oxolan-2-ylmethyl)thiourea
SMILESCCN(CC)C(=S)NCC1CCCO1
InChIInChI=1S/C10H20N2OS/c1-3-12(4-2)10(14)11-8-9-6-5-7-13-9/h9H,3-8H2,1-2H3,(H,11,14)
InChIKeyPRSJVUCKIISZOV-UHFFFAOYSA-N
XLogP1.38
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1,1-diethyl-3-(oxolan-2-ylmethyl)thiourea (CID 19652947) is 1,1-diethyl-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1,1-diethyl-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1,1-diethyl-3-(oxolan-2-ylmethyl)thiourea is CCN(CC)C(=S)NCC1CCCO1.
What is the InChIKey of 1,1-diethyl-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is PRSJVUCKIISZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2OS/c1-3-12(4-2)10(14)11-8-9-6-5-7-13-9/h9H,3-8H2,1-2H3,(H,11,14).
What are the key properties of 1,1-diethyl-3-(oxolan-2-ylmethyl)thiourea?
1,1-diethyl-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 216.35 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 19652947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).