N-[1-[2-(1,3-benzodioxol-5-ylmethylcarbamothioyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]acetamide

C16H22N4O4S — CID 24637396

IUPACN-[1-[2-(1,3-benzodioxol-5-ylmethylcarbamothioyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]acetamide
SMILESCC(=O)NC(C(=O)NNC(=S)NCc1ccc2c(c1)OCO2)C(C)C
InChIInChI=1S/C16H22N4O4S/c1-9(2)14(18-10(3)21)15(22)19-20-16(25)17-7-11-4-5-12-13(6-11)24-8-23-12/h4-6,9,14H,7-8H2,1-3H3,(H,18,21)(H,19,22)(H2,17,20,25)
InChIKeyXCUQUTXUZGXKQA-UHFFFAOYSA-N
MW366.44 g/mol
LogP0.57
Rot. Bonds5

About N-[1-[2-(1,3-benzodioxol-5-ylmethylcarbamothioyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]acetamide

N-[1-[2-(1,3-benzodioxol-5-ylmethylcarbamothioyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]acetamide (PubChem CID 24637396) has the molecular formula C16H22N4O4S and a molecular weight of 366.44 g/mol. Its IUPAC name is N-[1-[2-(1,3-benzodioxol-5-ylmethylcarbamothioyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-[2-(1,3-benzodioxol-5-ylmethylcarbamothioyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]acetamide
PubChem CID24637396
Molecular FormulaC16H22N4O4S
Molecular Weight366.44 g/mol
Exact Mass366.14
IUPAC NameN-[1-[2-(1,3-benzodioxol-5-ylmethylcarbamothioyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]acetamide
SMILESCC(=O)NC(C(=O)NNC(=S)NCc1ccc2c(c1)OCO2)C(C)C
InChIInChI=1S/C16H22N4O4S/c1-9(2)14(18-10(3)21)15(22)19-20-16(25)17-7-11-4-5-12-13(6-11)24-8-23-12/h4-6,9,14H,7-8H2,1-3H3,(H,18,21)(H,19,22)(H2,17,20,25)
InChIKeyXCUQUTXUZGXKQA-UHFFFAOYSA-N
XLogP0.57
TPSA100.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 50.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-(carbamoylamino)-3-methylbutanamide
CID 4783480
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(carbamoylamino)-3-methylbutanamide
CID 7872524
2-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-N,3-dimethylbutanamide
CID 78800990
(2S)-2-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-N-ethylpropanamide
CID 9098192
ethyl N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 110349297
1-(1,3-benzodioxol-5-ylmethyl)-3-(cyclopropanecarbonylamino)thiourea
CID 7941644
N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide
CID 2088469
1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methylbenzoyl)amino]thiourea
CID 4849056
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 8985784
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 8985779
(2R)-2-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 78973204
N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 26006198

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(1,3-benzodioxol-5-ylmethylcarbamothioyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]acetamide?
The IUPAC name of N-[1-[2-(1,3-benzodioxol-5-ylmethylcarbamothioyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]acetamide (CID 24637396) is N-[1-[2-(1,3-benzodioxol-5-ylmethylcarbamothioyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]acetamide.
What is the SMILES notation for N-[1-[2-(1,3-benzodioxol-5-ylmethylcarbamothioyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]acetamide?
The canonical SMILES for N-[1-[2-(1,3-benzodioxol-5-ylmethylcarbamothioyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]acetamide is CC(=O)NC(C(=O)NNC(=S)NCc1ccc2c(c1)OCO2)C(C)C.
What is the InChIKey of N-[1-[2-(1,3-benzodioxol-5-ylmethylcarbamothioyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]acetamide?
The InChIKey is XCUQUTXUZGXKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O4S/c1-9(2)14(18-10(3)21)15(22)19-20-16(25)17-7-11-4-5-12-13(6-11)24-8-23-12/h4-6,9,14H,7-8H2,1-3H3,(H,18,21)(H,19,22)(H2,17,20,25).
What are the key properties of N-[1-[2-(1,3-benzodioxol-5-ylmethylcarbamothioyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]acetamide?
N-[1-[2-(1,3-benzodioxol-5-ylmethylcarbamothioyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]acetamide has a molecular weight of 366.44 g/mol, XLogP of 0.57, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(1,3-benzodioxol-5-ylmethylcarbamothioyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]acetamide is sourced from PubChem (CID 24637396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).