1-ethyl-3-[2-(2-methylpropoxy)ethyl]thiourea

C9H20N2OS — CID 115587691

IUPAC1-ethyl-3-[2-(2-methylpropoxy)ethyl]thiourea
SMILESCCNC(=S)NCCOCC(C)C
InChIInChI=1S/C9H20N2OS/c1-4-10-9(13)11-5-6-12-7-8(2)3/h8H,4-7H2,1-3H3,(H2,10,11,13)
InChIKeyZPSWWMXKSMYBLI-UHFFFAOYSA-N
MW204.34 g/mol
LogP1.14
Rot. Bonds6

About 1-ethyl-3-[2-(2-methylpropoxy)ethyl]thiourea

1-ethyl-3-[2-(2-methylpropoxy)ethyl]thiourea (PubChem CID 115587691) has the molecular formula C9H20N2OS and a molecular weight of 204.34 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-methylpropoxy)ethyl]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-methylpropoxy)ethyl]thiourea
PubChem CID115587691
Molecular FormulaC9H20N2OS
Molecular Weight204.34 g/mol
Exact Mass204.13
IUPAC Name1-ethyl-3-[2-(2-methylpropoxy)ethyl]thiourea
SMILESCCNC(=S)NCCOCC(C)C
InChIInChI=1S/C9H20N2OS/c1-4-10-9(13)11-5-6-12-7-8(2)3/h8H,4-7H2,1-3H3,(H2,10,11,13)
InChIKeyZPSWWMXKSMYBLI-UHFFFAOYSA-N
XLogP1.14
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.34
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-methylpropoxy)ethyl]thiourea?
The IUPAC name of 1-ethyl-3-[2-(2-methylpropoxy)ethyl]thiourea (CID 115587691) is 1-ethyl-3-[2-(2-methylpropoxy)ethyl]thiourea.
What is the SMILES notation for 1-ethyl-3-[2-(2-methylpropoxy)ethyl]thiourea?
The canonical SMILES for 1-ethyl-3-[2-(2-methylpropoxy)ethyl]thiourea is CCNC(=S)NCCOCC(C)C.
What is the InChIKey of 1-ethyl-3-[2-(2-methylpropoxy)ethyl]thiourea?
The InChIKey is ZPSWWMXKSMYBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2OS/c1-4-10-9(13)11-5-6-12-7-8(2)3/h8H,4-7H2,1-3H3,(H2,10,11,13).
What are the key properties of 1-ethyl-3-[2-(2-methylpropoxy)ethyl]thiourea?
1-ethyl-3-[2-(2-methylpropoxy)ethyl]thiourea has a molecular weight of 204.34 g/mol, XLogP of 1.14, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(2-methylpropoxy)ethyl]thiourea is sourced from PubChem (CID 115587691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).