N-tert-butyl-2-(3-ethoxypropylcarbamothioylamino)acetamide

C12H25N3O2S — CID 115573164

IUPACN-tert-butyl-2-(3-ethoxypropylcarbamothioylamino)acetamide
SMILESCCOCCCNC(=S)NCC(=O)NC(C)(C)C
InChIInChI=1S/C12H25N3O2S/c1-5-17-8-6-7-13-11(18)14-9-10(16)15-12(2,3)4/h5-9H2,1-4H3,(H,15,16)(H2,13,14,18)
InChIKeyLFGMDEVDNSWYSV-UHFFFAOYSA-N
MW275.42 g/mol
LogP0.79
Rot. Bonds7

About N-tert-butyl-2-(3-ethoxypropylcarbamothioylamino)acetamide

N-tert-butyl-2-(3-ethoxypropylcarbamothioylamino)acetamide (PubChem CID 115573164) has the molecular formula C12H25N3O2S and a molecular weight of 275.42 g/mol. Its IUPAC name is N-tert-butyl-2-(3-ethoxypropylcarbamothioylamino)acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-(3-ethoxypropylcarbamothioylamino)acetamide
PubChem CID115573164
Molecular FormulaC12H25N3O2S
Molecular Weight275.42 g/mol
Exact Mass275.17
IUPAC NameN-tert-butyl-2-(3-ethoxypropylcarbamothioylamino)acetamide
SMILESCCOCCCNC(=S)NCC(=O)NC(C)(C)C
InChIInChI=1S/C12H25N3O2S/c1-5-17-8-6-7-13-11(18)14-9-10(16)15-12(2,3)4/h5-9H2,1-4H3,(H,15,16)(H2,13,14,18)
InChIKeyLFGMDEVDNSWYSV-UHFFFAOYSA-N
XLogP0.79
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(butylcarbamothioylamino)acetamide
CID 115573160
1-tert-butyl-3-(3-ethoxypropyl)thiourea
CID 43384731
ethyl 2-(3-ethoxypropylcarbamothioylamino)acetate
CID 116507543
N-tert-butyl-2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]acetamide
CID 111223979
1-(3-ethoxypropyl)-3-pentylthiourea
CID 115570291
2-(3-ethoxypropylcarbamothioylamino)ethyl carbamate
CID 116509852
2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide
CID 111240098
1-(2,2-difluoroethyl)-3-(3-ethoxypropyl)thiourea
CID 115667333
N-(3-ethoxypropyl)-2,2-dimethylpropanamide
CID 60717995
N'-[3-[2-[2-[3-(tert-butylamino)propoxy]ethoxy]ethoxy]propyl]-N-(3-ethoxypropyl)pentanediamide
CID 88902416
2-(3-ethoxypropylamino)-N-(2-methylbutan-2-yl)acetamide
CID 60672261
1-(2-cyclobutylethyl)-3-(3-ethoxypropyl)thiourea
CID 115687449

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(3-ethoxypropylcarbamothioylamino)acetamide?
The IUPAC name of N-tert-butyl-2-(3-ethoxypropylcarbamothioylamino)acetamide (CID 115573164) is N-tert-butyl-2-(3-ethoxypropylcarbamothioylamino)acetamide.
What is the SMILES notation for N-tert-butyl-2-(3-ethoxypropylcarbamothioylamino)acetamide?
The canonical SMILES for N-tert-butyl-2-(3-ethoxypropylcarbamothioylamino)acetamide is CCOCCCNC(=S)NCC(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-(3-ethoxypropylcarbamothioylamino)acetamide?
The InChIKey is LFGMDEVDNSWYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O2S/c1-5-17-8-6-7-13-11(18)14-9-10(16)15-12(2,3)4/h5-9H2,1-4H3,(H,15,16)(H2,13,14,18).
What are the key properties of N-tert-butyl-2-(3-ethoxypropylcarbamothioylamino)acetamide?
N-tert-butyl-2-(3-ethoxypropylcarbamothioylamino)acetamide has a molecular weight of 275.42 g/mol, XLogP of 0.79, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-(3-ethoxypropylcarbamothioylamino)acetamide is sourced from PubChem (CID 115573164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).