ethyl 2-(3-ethoxypropylcarbamothioylamino)acetate

C10H20N2O3S — CID 116507543

IUPACethyl 2-(3-ethoxypropylcarbamothioylamino)acetate
SMILESCCOCCCNC(=S)NCC(=O)OCC
InChIInChI=1S/C10H20N2O3S/c1-3-14-7-5-6-11-10(16)12-8-9(13)15-4-2/h3-8H2,1-2H3,(H2,11,12,16)
InChIKeyUURYOPWHPOKKNI-UHFFFAOYSA-N
MW248.35 g/mol
LogP0.44
Rot. Bonds8

About ethyl 2-(3-ethoxypropylcarbamothioylamino)acetate

ethyl 2-(3-ethoxypropylcarbamothioylamino)acetate (PubChem CID 116507543) has the molecular formula C10H20N2O3S and a molecular weight of 248.35 g/mol. Its IUPAC name is ethyl 2-(3-ethoxypropylcarbamothioylamino)acetate.

Molecular Properties

Compound Nameethyl 2-(3-ethoxypropylcarbamothioylamino)acetate
PubChem CID116507543
Molecular FormulaC10H20N2O3S
Molecular Weight248.35 g/mol
Exact Mass248.12
IUPAC Nameethyl 2-(3-ethoxypropylcarbamothioylamino)acetate
SMILESCCOCCCNC(=S)NCC(=O)OCC
InChIInChI=1S/C10H20N2O3S/c1-3-14-7-5-6-11-10(16)12-8-9(13)15-4-2/h3-8H2,1-2H3,(H2,11,12,16)
InChIKeyUURYOPWHPOKKNI-UHFFFAOYSA-N
XLogP0.44
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-tert-butyl-2-(3-ethoxypropylcarbamothioylamino)acetamide
CID 115573164
2-(3-ethoxypropylcarbamothioylamino)ethyl carbamate
CID 116509852
1-(3-ethoxypropyl)-3-pentylthiourea
CID 115570291
1-tert-butyl-3-(3-ethoxypropyl)thiourea
CID 43384731
1-(2-cyclobutylethyl)-3-(3-ethoxypropyl)thiourea
CID 115687449
1-(2-ethoxyethyl)-3-(3-methoxypropyl)thiourea
CID 115583597
1-(2,2-difluoroethyl)-3-(3-ethoxypropyl)thiourea
CID 115667333
ethyl 2-[3-(cyclopropylmethoxy)propylcarbamoylamino]acetate
CID 103603734
ethyl 4-(3-ethoxypropylcarbamothioylamino)benzoate
CID 4668305
1-(3-ethoxypropyl)-3-[2-[ethyl(methyl)amino]ethyl]thiourea
CID 115595164
N-(3-ethoxypropyl)-2,2-dimethylpropanamide
CID 60717995
3-amino-N-(3-ethoxypropyl)-2,2,3-trimethylbutanamide
CID 65264682

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-ethoxypropylcarbamothioylamino)acetate?
The IUPAC name of ethyl 2-(3-ethoxypropylcarbamothioylamino)acetate (CID 116507543) is ethyl 2-(3-ethoxypropylcarbamothioylamino)acetate.
What is the SMILES notation for ethyl 2-(3-ethoxypropylcarbamothioylamino)acetate?
The canonical SMILES for ethyl 2-(3-ethoxypropylcarbamothioylamino)acetate is CCOCCCNC(=S)NCC(=O)OCC.
What is the InChIKey of ethyl 2-(3-ethoxypropylcarbamothioylamino)acetate?
The InChIKey is UURYOPWHPOKKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O3S/c1-3-14-7-5-6-11-10(16)12-8-9(13)15-4-2/h3-8H2,1-2H3,(H2,11,12,16).
What are the key properties of ethyl 2-(3-ethoxypropylcarbamothioylamino)acetate?
ethyl 2-(3-ethoxypropylcarbamothioylamino)acetate has a molecular weight of 248.35 g/mol, XLogP of 0.44, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-ethoxypropylcarbamothioylamino)acetate is sourced from PubChem (CID 116507543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).