[(1S)-2-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-1-(2-chlorophenyl)ethyl]-diethylazanium

C21H27ClN3O2S+ — CID 8678414

IUPAC[(1S)-2-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-1-(2-chlorophenyl)ethyl]-diethylazanium
SMILESCC[NH+](CC)[C@H](CNC(=S)NCc1ccc2c(c1)OCO2)c1ccccc1Cl
InChIInChI=1S/C21H26ClN3O2S/c1-3-25(4-2)18(16-7-5-6-8-17(16)22)13-24-21(28)23-12-15-9-10-19-20(11-15)27-14-26-19/h5-11,18H,3-4,12-14H2,1-2H3,(H2,23,24,28)/p+1/t18-/m1/s1
InChIKeyZNJULWOMAKZRPM-GOSISDBHSA-O
MW420.99 g/mol
LogP2.70
Rot. Bonds8

About [(1S)-2-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-1-(2-chlorophenyl)ethyl]-diethylazanium

[(1S)-2-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-1-(2-chlorophenyl)ethyl]-diethylazanium (PubChem CID 8678414) has the molecular formula C21H27ClN3O2S+ and a molecular weight of 420.99 g/mol. Its IUPAC name is [(1S)-2-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-1-(2-chlorophenyl)ethyl]-diethylazanium.

Molecular Properties

Compound Name[(1S)-2-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-1-(2-chlorophenyl)ethyl]-diethylazanium
PubChem CID8678414
Molecular FormulaC21H27ClN3O2S+
Molecular Weight420.99 g/mol
Exact Mass420.15
IUPAC Name[(1S)-2-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-1-(2-chlorophenyl)ethyl]-diethylazanium
SMILESCC[NH+](CC)[C@H](CNC(=S)NCc1ccc2c(c1)OCO2)c1ccccc1Cl
InChIInChI=1S/C21H26ClN3O2S/c1-3-25(4-2)18(16-7-5-6-8-17(16)22)13-24-21(28)23-12-15-9-10-19-20(11-15)27-14-26-19/h5-11,18H,3-4,12-14H2,1-2H3,(H2,23,24,28)/p+1/t18-/m1/s1
InChIKeyZNJULWOMAKZRPM-GOSISDBHSA-O
XLogP2.70
TPSA46.96 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.99
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dichlorophenyl)methyl]thiourea
CID 3851472
1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-methylphenyl)methyl]thiourea;ethane
CID 143498202
1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S)-1-(3-chlorophenyl)ethyl]thiourea
CID 8676137
N-(1,3-benzodioxol-5-ylmethyl)-4-(2-chlorophenyl)piperazine-1-carbothioamide
CID 8626881
2-(1,3-benzodioxol-5-ylmethyl)-1-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-ethylguanidine
CID 111997747
1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-methoxyphenyl)methyl]thiourea
CID 3589166
1-(1,3-benzodioxol-5-ylmethyl)-3-[(2R)-4-phenylbutan-2-yl]thiourea
CID 2454865
3-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)propyl-benzyl-methylazanium
CID 9284259
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-chlorophenoxy)butanamide
CID 43907223
1-(1,3-benzodioxol-5-ylmethyl)-3-(3-ethoxypropyl)thiourea
CID 8618814
1-(1,3-benzodioxol-5-ylmethyl)-3-[(5-fluoro-2-methylphenyl)methyl]thiourea
CID 23940152
N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-2-chlorobenzamide
CID 18161939

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-1-(2-chlorophenyl)ethyl]-diethylazanium?
The IUPAC name of [(1S)-2-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-1-(2-chlorophenyl)ethyl]-diethylazanium (CID 8678414) is [(1S)-2-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-1-(2-chlorophenyl)ethyl]-diethylazanium.
What is the SMILES notation for [(1S)-2-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-1-(2-chlorophenyl)ethyl]-diethylazanium?
The canonical SMILES for [(1S)-2-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-1-(2-chlorophenyl)ethyl]-diethylazanium is CC[NH+](CC)[C@H](CNC(=S)NCc1ccc2c(c1)OCO2)c1ccccc1Cl.
What is the InChIKey of [(1S)-2-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-1-(2-chlorophenyl)ethyl]-diethylazanium?
The InChIKey is ZNJULWOMAKZRPM-GOSISDBHSA-O. The full InChI is InChI=1S/C21H26ClN3O2S/c1-3-25(4-2)18(16-7-5-6-8-17(16)22)13-24-21(28)23-12-15-9-10-19-20(11-15)27-14-26-19/h5-11,18H,3-4,12-14H2,1-2H3,(H2,23,24,28)/p+1/t18-/m1/s1.
What are the key properties of [(1S)-2-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-1-(2-chlorophenyl)ethyl]-diethylazanium?
[(1S)-2-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-1-(2-chlorophenyl)ethyl]-diethylazanium has a molecular weight of 420.99 g/mol, XLogP of 2.70, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-1-(2-chlorophenyl)ethyl]-diethylazanium is sourced from PubChem (CID 8678414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).