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

C25H27N3O4S — CID 1134021

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESCc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=S)NC[C@@H]3CCCO3)cc2c1
InChIInChI=1S/C25H27N3O4S/c1-16-4-6-21-18(9-16)11-19(24(29)27-21)14-28(25(33)26-12-20-3-2-8-30-20)13-17-5-7-22-23(10-17)32-15-31-22/h4-7,9-11,20H,2-3,8,12-15H2,1H3,(H,26,33)(H,27,29)/t20-/m0/s1
InChIKeyTWOSXABNASMCCL-FQEVSTJZSA-N
MW465.58 g/mol
LogP3.62
Rot. Bonds6

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

1-(1,3-benzodioxol-5-ylmethyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea (PubChem CID 1134021) has the molecular formula C25H27N3O4S and a molecular weight of 465.58 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
PubChem CID1134021
Molecular FormulaC25H27N3O4S
Molecular Weight465.58 g/mol
Exact Mass465.17
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESCc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=S)NC[C@@H]3CCCO3)cc2c1
InChIInChI=1S/C25H27N3O4S/c1-16-4-6-21-18(9-16)11-19(24(29)27-21)14-28(25(33)26-12-20-3-2-8-30-20)13-17-5-7-22-23(10-17)32-15-31-22/h4-7,9-11,20H,2-3,8,12-15H2,1H3,(H,26,33)(H,27,29)/t20-/m0/s1
InChIKeyTWOSXABNASMCCL-FQEVSTJZSA-N
XLogP3.62
TPSA75.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-methoxyphenyl)methyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea
CID 3173854
1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1,3-bis[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1374732
1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1133999
1-benzyl-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 40615513
1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-(oxolan-2-ylmethyl)thiourea
CID 3173925
1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1134254
1-[(4-fluorophenyl)methyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea
CID 3176226
1-[(4-methoxyphenyl)methyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1146541
1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 40611606
1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea
CID 1141423
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 40594644
1-(3-hydroxypropyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea
CID 3169369

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 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) is 1-(1,3-benzodioxol-5-ylmethyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea is Cc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=S)NC[C@@H]3CCCO3)cc2c1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The InChIKey is TWOSXABNASMCCL-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H27N3O4S/c1-16-4-6-21-18(9-16)11-19(24(29)27-21)14-28(25(33)26-12-20-3-2-8-30-20)13-17-5-7-22-23(10-17)32-15-31-22/h4-7,9-11,20H,2-3,8,12-15H2,1H3,(H,26,33)(H,27,29)/t20-/m0/s1.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
1-(1,3-benzodioxol-5-ylmethyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea has a molecular weight of 465.58 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 1134021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).