1-tert-butyl-3-(3-ethoxypropyl)thiourea

C10H22N2OS — CID 43384731

IUPAC1-tert-butyl-3-(3-ethoxypropyl)thiourea
SMILESCCOCCCNC(=S)NC(C)(C)C
InChIInChI=1S/C10H22N2OS/c1-5-13-8-6-7-11-9(14)12-10(2,3)4/h5-8H2,1-4H3,(H2,11,12,14)
InChIKeyCKWHVDDUCPFXMQ-UHFFFAOYSA-N
MW218.37 g/mol
LogP1.68
Rot. Bonds5

About 1-tert-butyl-3-(3-ethoxypropyl)thiourea

1-tert-butyl-3-(3-ethoxypropyl)thiourea (PubChem CID 43384731) has the molecular formula C10H22N2OS and a molecular weight of 218.37 g/mol. Its IUPAC name is 1-tert-butyl-3-(3-ethoxypropyl)thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-(3-ethoxypropyl)thiourea
PubChem CID43384731
Molecular FormulaC10H22N2OS
Molecular Weight218.37 g/mol
Exact Mass218.15
IUPAC Name1-tert-butyl-3-(3-ethoxypropyl)thiourea
SMILESCCOCCCNC(=S)NC(C)(C)C
InChIInChI=1S/C10H22N2OS/c1-5-13-8-6-7-11-9(14)12-10(2,3)4/h5-8H2,1-4H3,(H2,11,12,14)
InChIKeyCKWHVDDUCPFXMQ-UHFFFAOYSA-N
XLogP1.68
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.37
LogP ≤ 51.68
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-tert-butyl-3-(3-ethoxypropyl)thiourea?
The IUPAC name of 1-tert-butyl-3-(3-ethoxypropyl)thiourea (CID 43384731) is 1-tert-butyl-3-(3-ethoxypropyl)thiourea.
What is the SMILES notation for 1-tert-butyl-3-(3-ethoxypropyl)thiourea?
The canonical SMILES for 1-tert-butyl-3-(3-ethoxypropyl)thiourea is CCOCCCNC(=S)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-(3-ethoxypropyl)thiourea?
The InChIKey is CKWHVDDUCPFXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N2OS/c1-5-13-8-6-7-11-9(14)12-10(2,3)4/h5-8H2,1-4H3,(H2,11,12,14).
What are the key properties of 1-tert-butyl-3-(3-ethoxypropyl)thiourea?
1-tert-butyl-3-(3-ethoxypropyl)thiourea has a molecular weight of 218.37 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(3-ethoxypropyl)thiourea is sourced from PubChem (CID 43384731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).