2-[cyclopropylcarbamothioyl(ethyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

C16H21N3O3S — CID 8770907

IUPAC2-[cyclopropylcarbamothioyl(ethyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESCCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=S)NC1CC1
InChIInChI=1S/C16H21N3O3S/c1-2-19(16(23)18-11-3-4-11)10-15(20)17-12-5-6-13-14(9-12)22-8-7-21-13/h5-6,9,11H,2-4,7-8,10H2,1H3,(H,17,20)(H,18,23)
InChIKeyGVNHTNRRDASRON-UHFFFAOYSA-N
MW335.43 g/mol
LogP1.76
Rot. Bonds5

About 2-[cyclopropylcarbamothioyl(ethyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

2-[cyclopropylcarbamothioyl(ethyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (PubChem CID 8770907) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is 2-[cyclopropylcarbamothioyl(ethyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.

Molecular Properties

Compound Name2-[cyclopropylcarbamothioyl(ethyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
PubChem CID8770907
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Name2-[cyclopropylcarbamothioyl(ethyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESCCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=S)NC1CC1
InChIInChI=1S/C16H21N3O3S/c1-2-19(16(23)18-11-3-4-11)10-15(20)17-12-5-6-13-14(9-12)22-8-7-21-13/h5-6,9,11H,2-4,7-8,10H2,1H3,(H,17,20)(H,18,23)
InChIKeyGVNHTNRRDASRON-UHFFFAOYSA-N
XLogP1.76
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672229
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl-[(4-methoxyphenyl)methylcarbamothioyl]amino]acetamide
CID 8770908
2-(cyclopropylmethylamino)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylacetamide;hydrochloride
CID 119682035
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylpyrrolidine-3-carboxamide
CID 119682060
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-methylbut-2-enamide
CID 43053110
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-4-methylpentanamide
CID 43008615
2-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-2-methylpentanamide
CID 119682062
1-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylcyclopropane-1-carboxamide;hydrochloride
CID 119682005
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3,5-difluorobenzamide
CID 27833437
3,5-dichloro-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylbenzamide
CID 27833523
methyl 4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylcarbamoyl]benzoate
CID 27833410
5-(cyclopropylsulfamoyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-2-methylbenzamide
CID 43053115

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropylcarbamothioyl(ethyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The IUPAC name of 2-[cyclopropylcarbamothioyl(ethyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (CID 8770907) is 2-[cyclopropylcarbamothioyl(ethyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.
What is the SMILES notation for 2-[cyclopropylcarbamothioyl(ethyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The canonical SMILES for 2-[cyclopropylcarbamothioyl(ethyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=S)NC1CC1.
What is the InChIKey of 2-[cyclopropylcarbamothioyl(ethyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The InChIKey is GVNHTNRRDASRON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-2-19(16(23)18-11-3-4-11)10-15(20)17-12-5-6-13-14(9-12)22-8-7-21-13/h5-6,9,11H,2-4,7-8,10H2,1H3,(H,17,20)(H,18,23).
What are the key properties of 2-[cyclopropylcarbamothioyl(ethyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
2-[cyclopropylcarbamothioyl(ethyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide has a molecular weight of 335.43 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropylcarbamothioyl(ethyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is sourced from PubChem (CID 8770907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).