2-(3-ethoxypropylcarbamothioylamino)ethyl carbamate

C9H19N3O3S — CID 116509852

IUPAC2-(3-ethoxypropylcarbamothioylamino)ethyl carbamate
SMILESCCOCCCNC(=S)NCCOC(N)=O
InChIInChI=1S/C9H19N3O3S/c1-2-14-6-3-4-11-9(16)12-5-7-15-8(10)13/h2-7H2,1H3,(H2,10,13)(H2,11,12,16)
InChIKeyZAVDITRNAUWVRY-UHFFFAOYSA-N
MW249.34 g/mol
LogP-0.03
Rot. Bonds8

About 2-(3-ethoxypropylcarbamothioylamino)ethyl carbamate

2-(3-ethoxypropylcarbamothioylamino)ethyl carbamate (PubChem CID 116509852) has the molecular formula C9H19N3O3S and a molecular weight of 249.34 g/mol. Its IUPAC name is 2-(3-ethoxypropylcarbamothioylamino)ethyl carbamate.

Molecular Properties

Compound Name2-(3-ethoxypropylcarbamothioylamino)ethyl carbamate
PubChem CID116509852
Molecular FormulaC9H19N3O3S
Molecular Weight249.34 g/mol
Exact Mass249.11
IUPAC Name2-(3-ethoxypropylcarbamothioylamino)ethyl carbamate
SMILESCCOCCCNC(=S)NCCOC(N)=O
InChIInChI=1S/C9H19N3O3S/c1-2-14-6-3-4-11-9(16)12-5-7-15-8(10)13/h2-7H2,1H3,(H2,10,13)(H2,11,12,16)
InChIKeyZAVDITRNAUWVRY-UHFFFAOYSA-N
XLogP-0.03
TPSA85.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
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

ethyl 2-(3-ethoxypropylcarbamothioylamino)acetate
CID 116507543
1-(3-ethoxypropyl)-3-pentylthiourea
CID 115570291
1-(2-ethoxyethyl)-3-(3-methoxypropyl)thiourea
CID 115583597
N-tert-butyl-2-(3-ethoxypropylcarbamothioylamino)acetamide
CID 115573164
1-(2,2-difluoroethyl)-3-(3-ethoxypropyl)thiourea
CID 115667333
2-(butylcarbamothioylamino)ethyl acetate
CID 176996768
1-tert-butyl-3-(3-ethoxypropyl)thiourea
CID 43384731
1-(3-ethoxypropyl)-3-[2-[ethyl(methyl)amino]ethyl]thiourea
CID 115595164
1-(2-cyclobutylethyl)-3-(3-ethoxypropyl)thiourea
CID 115687449
N'-(2-acetamidoethyl)-N-(3-ethoxypropyl)oxamide
CID 108505337
1-(3-ethoxypropyl)-3-(2-pyrrol-1-ylethyl)thiourea
CID 106390691
1-(3-ethoxypropyl)-3-ethylurea
CID 108890430

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxypropylcarbamothioylamino)ethyl carbamate?
The IUPAC name of 2-(3-ethoxypropylcarbamothioylamino)ethyl carbamate (CID 116509852) is 2-(3-ethoxypropylcarbamothioylamino)ethyl carbamate.
What is the SMILES notation for 2-(3-ethoxypropylcarbamothioylamino)ethyl carbamate?
The canonical SMILES for 2-(3-ethoxypropylcarbamothioylamino)ethyl carbamate is CCOCCCNC(=S)NCCOC(N)=O.
What is the InChIKey of 2-(3-ethoxypropylcarbamothioylamino)ethyl carbamate?
The InChIKey is ZAVDITRNAUWVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O3S/c1-2-14-6-3-4-11-9(16)12-5-7-15-8(10)13/h2-7H2,1H3,(H2,10,13)(H2,11,12,16).
What are the key properties of 2-(3-ethoxypropylcarbamothioylamino)ethyl carbamate?
2-(3-ethoxypropylcarbamothioylamino)ethyl carbamate has a molecular weight of 249.34 g/mol, XLogP of -0.03, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxypropylcarbamothioylamino)ethyl carbamate is sourced from PubChem (CID 116509852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).