1-(2,2-difluoroethyl)-3-(3-ethoxypropyl)thiourea

C8H16F2N2OS — CID 115667333

IUPAC1-(2,2-difluoroethyl)-3-(3-ethoxypropyl)thiourea
SMILESCCOCCCNC(=S)NCC(F)F
InChIInChI=1S/C8H16F2N2OS/c1-2-13-5-3-4-11-8(14)12-6-7(9)10/h7H,2-6H2,1H3,(H2,11,12,14)
InChIKeyPDBZPSSUQSGUEZ-UHFFFAOYSA-N
MW226.29 g/mol
LogP1.14
Rot. Bonds7

About 1-(2,2-difluoroethyl)-3-(3-ethoxypropyl)thiourea

1-(2,2-difluoroethyl)-3-(3-ethoxypropyl)thiourea (PubChem CID 115667333) has the molecular formula C8H16F2N2OS and a molecular weight of 226.29 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-3-(3-ethoxypropyl)thiourea.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-3-(3-ethoxypropyl)thiourea
PubChem CID115667333
Molecular FormulaC8H16F2N2OS
Molecular Weight226.29 g/mol
Exact Mass226.10
IUPAC Name1-(2,2-difluoroethyl)-3-(3-ethoxypropyl)thiourea
SMILESCCOCCCNC(=S)NCC(F)F
InChIInChI=1S/C8H16F2N2OS/c1-2-13-5-3-4-11-8(14)12-6-7(9)10/h7H,2-6H2,1H3,(H2,11,12,14)
InChIKeyPDBZPSSUQSGUEZ-UHFFFAOYSA-N
XLogP1.14
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.29
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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Related Compounds

1-(2,2-difluoroethyl)-3-(3-methoxypropyl)thiourea
CID 115667334
1-(3-ethoxypropyl)-3-pentylthiourea
CID 115570291
1-(2-ethoxyethyl)-3-(3-methoxypropyl)thiourea
CID 115583597
1-(3-ethoxypropyl)-3-(2-methyl-3-pyrrolidin-1-ylpropyl)thiourea
CID 115587709
1-tert-butyl-3-(3-ethoxypropyl)thiourea
CID 43384731
2-(3-ethoxypropylcarbamothioylamino)ethyl carbamate
CID 116509852
1-(3-ethoxypropyl)-3-[2-[ethyl(methyl)amino]ethyl]thiourea
CID 115595164
1-(3-ethoxypropyl)-3-pentan-2-ylthiourea
CID 115570086
1-(2-cyclobutylethyl)-3-(3-ethoxypropyl)thiourea
CID 115687449
ethyl 2-(3-ethoxypropylcarbamothioylamino)acetate
CID 116507543
N-tert-butyl-2-(3-ethoxypropylcarbamothioylamino)acetamide
CID 115573164
1-(3-ethoxypropyl)-3-(2-pyrrol-1-ylethyl)thiourea
CID 106390691

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-3-(3-ethoxypropyl)thiourea?
The IUPAC name of 1-(2,2-difluoroethyl)-3-(3-ethoxypropyl)thiourea (CID 115667333) is 1-(2,2-difluoroethyl)-3-(3-ethoxypropyl)thiourea.
What is the SMILES notation for 1-(2,2-difluoroethyl)-3-(3-ethoxypropyl)thiourea?
The canonical SMILES for 1-(2,2-difluoroethyl)-3-(3-ethoxypropyl)thiourea is CCOCCCNC(=S)NCC(F)F.
What is the InChIKey of 1-(2,2-difluoroethyl)-3-(3-ethoxypropyl)thiourea?
The InChIKey is PDBZPSSUQSGUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F2N2OS/c1-2-13-5-3-4-11-8(14)12-6-7(9)10/h7H,2-6H2,1H3,(H2,11,12,14).
What are the key properties of 1-(2,2-difluoroethyl)-3-(3-ethoxypropyl)thiourea?
1-(2,2-difluoroethyl)-3-(3-ethoxypropyl)thiourea has a molecular weight of 226.29 g/mol, XLogP of 1.14, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-3-(3-ethoxypropyl)thiourea is sourced from PubChem (CID 115667333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).