3-(3-methoxypropylcarbamothioylamino)-N,2,2-trimethylpropanamide

C11H23N3O2S — CID 103822776

IUPAC3-(3-methoxypropylcarbamothioylamino)-N,2,2-trimethylpropanamide
SMILESCNC(=O)C(C)(C)CNC(=S)NCCCOC
InChIInChI=1S/C11H23N3O2S/c1-11(2,9(15)12-3)8-14-10(17)13-6-5-7-16-4/h5-8H2,1-4H3,(H,12,15)(H2,13,14,17)
InChIKeyALOXCMNCTUTMIO-UHFFFAOYSA-N
MW261.39 g/mol
LogP0.26
Rot. Bonds7

About 3-(3-methoxypropylcarbamothioylamino)-N,2,2-trimethylpropanamide

3-(3-methoxypropylcarbamothioylamino)-N,2,2-trimethylpropanamide (PubChem CID 103822776) has the molecular formula C11H23N3O2S and a molecular weight of 261.39 g/mol. Its IUPAC name is 3-(3-methoxypropylcarbamothioylamino)-N,2,2-trimethylpropanamide.

Molecular Properties

Compound Name3-(3-methoxypropylcarbamothioylamino)-N,2,2-trimethylpropanamide
PubChem CID103822776
Molecular FormulaC11H23N3O2S
Molecular Weight261.39 g/mol
Exact Mass261.15
IUPAC Name3-(3-methoxypropylcarbamothioylamino)-N,2,2-trimethylpropanamide
SMILESCNC(=O)C(C)(C)CNC(=S)NCCCOC
InChIInChI=1S/C11H23N3O2S/c1-11(2,9(15)12-3)8-14-10(17)13-6-5-7-16-4/h5-8H2,1-4H3,(H,12,15)(H2,13,14,17)
InChIKeyALOXCMNCTUTMIO-UHFFFAOYSA-N
XLogP0.26
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 50.26
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-(3-methoxypropyl)-2,2-dimethylbutanamide
CID 4634900
2-(3-methoxypropylcarbamothioylamino)acetamide
CID 115605893
N-(3-methoxypropyl)-2,2-dimethylpropanamide
CID 4152468
3-[[hydrazinyl-(3-methoxypropylamino)methylidene]amino]-N,2,2-trimethylpropanamide
CID 106280948
6-(3-methoxypropylcarbamothioylamino)hexanoic acid
CID 4174298
1-(2,2-difluoroethyl)-3-(3-methoxypropyl)thiourea
CID 115667334
1-(3-methoxypropyl)-3-(2-methylbutan-2-yl)thiourea
CID 19652817
4-methoxy-N,2,2-trimethylbutanamide
CID 90785811
2,2-diiodo-N-(3-methoxypropyl)propanamide
CID 170194646
N-[2-(3-methoxypropylcarbamothioylamino)ethyl]cyclopropanecarboxamide
CID 113218411
1-(2-ethoxyethyl)-3-(3-methoxypropyl)thiourea
CID 115583597
1-(3-methoxypropyl)-3-(3-oxo-3-piperidin-1-ylpropyl)thiourea
CID 115583639

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxypropylcarbamothioylamino)-N,2,2-trimethylpropanamide?
The IUPAC name of 3-(3-methoxypropylcarbamothioylamino)-N,2,2-trimethylpropanamide (CID 103822776) is 3-(3-methoxypropylcarbamothioylamino)-N,2,2-trimethylpropanamide.
What is the SMILES notation for 3-(3-methoxypropylcarbamothioylamino)-N,2,2-trimethylpropanamide?
The canonical SMILES for 3-(3-methoxypropylcarbamothioylamino)-N,2,2-trimethylpropanamide is CNC(=O)C(C)(C)CNC(=S)NCCCOC.
What is the InChIKey of 3-(3-methoxypropylcarbamothioylamino)-N,2,2-trimethylpropanamide?
The InChIKey is ALOXCMNCTUTMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O2S/c1-11(2,9(15)12-3)8-14-10(17)13-6-5-7-16-4/h5-8H2,1-4H3,(H,12,15)(H2,13,14,17).
What are the key properties of 3-(3-methoxypropylcarbamothioylamino)-N,2,2-trimethylpropanamide?
3-(3-methoxypropylcarbamothioylamino)-N,2,2-trimethylpropanamide has a molecular weight of 261.39 g/mol, XLogP of 0.26, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxypropylcarbamothioylamino)-N,2,2-trimethylpropanamide is sourced from PubChem (CID 103822776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).