1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea

C22H23N3O3S — CID 1133999

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
SMILESCCNC(=S)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc(C)ccc2[nH]c1=O
InChIInChI=1S/C22H23N3O3S/c1-3-23-22(29)25(11-15-5-7-19-20(9-15)28-13-27-19)12-17-10-16-8-14(2)4-6-18(16)24-21(17)26/h4-10H,3,11-13H2,1-2H3,(H,23,29)(H,24,26)
InChIKeyUQYHEEPBBJOZCW-UHFFFAOYSA-N
MW409.51 g/mol
LogP3.46
Rot. Bonds5

About 1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea

1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea (PubChem CID 1133999) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
PubChem CID1133999
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
SMILESCCNC(=S)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc(C)ccc2[nH]c1=O
InChIInChI=1S/C22H23N3O3S/c1-3-23-22(29)25(11-15-5-7-19-20(9-15)28-13-27-19)12-17-10-16-8-14(2)4-6-18(16)24-21(17)26/h4-10H,3,11-13H2,1-2H3,(H,23,29)(H,24,26)
InChIKeyUQYHEEPBBJOZCW-UHFFFAOYSA-N
XLogP3.46
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.46
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

1-(1,3-benzodioxol-5-ylmethyl)-3-(4-fluorophenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1134032
1-(1,3-benzodioxol-5-ylmethyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1134021
1-(1,3-benzodioxol-5-ylmethyl)-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2,4-dimethylphenyl)thiourea
CID 1375199
3-ethyl-1-(furan-2-ylmethyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1176871
1-(1,3-benzodioxol-5-ylmethyl)-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)thiourea
CID 1134184
1-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea
CID 1146558
3-ethyl-1-[2-(3-methylphenyl)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
CID 3176007
1-(1,3-benzodioxol-5-ylmethyl)-3-benzyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1149944
1-(1,3-benzodioxol-5-ylmethyl)-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-ethoxypropyl)thiourea
CID 3177196
1-(1,3-benzodioxol-5-ylmethyl)-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2,4-dimethylphenyl)thiourea
CID 1141938
1-cyclopentyl-3-ethyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 863738
1-(1,3-benzodioxol-5-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-phenylthiourea
CID 3175834

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea (CID 1133999) is 1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea is CCNC(=S)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc(C)ccc2[nH]c1=O.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The InChIKey is UQYHEEPBBJOZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-3-23-22(29)25(11-15-5-7-19-20(9-15)28-13-27-19)12-17-10-16-8-14(2)4-6-18(16)24-21(17)26/h4-10H,3,11-13H2,1-2H3,(H,23,29)(H,24,26).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea has a molecular weight of 409.51 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea is sourced from PubChem (CID 1133999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).