1-(1,3-benzodioxol-5-ylmethyl)-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2,4-dimethylphenyl)thiourea

C29H29N3O3S — CID 1141938

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2,4-dimethylphenyl)thiourea
SMILESCc1ccc(NC(=S)N(Cc2ccc3c(c2)OCO3)Cc2cc3cc(C)cc(C)c3[nH]c2=O)c(C)c1
InChIInChI=1S/C29H29N3O3S/c1-17-5-7-24(19(3)9-17)30-29(36)32(14-21-6-8-25-26(12-21)35-16-34-25)15-23-13-22-11-18(2)10-20(4)27(22)31-28(23)33/h5-13H,14-16H2,1-4H3,(H,30,36)(H,31,33)
InChIKeyMNBOZYOUUBRCNI-UHFFFAOYSA-N
MW499.64 g/mol
LogP5.89
Rot. Bonds5

About 1-(1,3-benzodioxol-5-ylmethyl)-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2,4-dimethylphenyl)thiourea

1-(1,3-benzodioxol-5-ylmethyl)-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2,4-dimethylphenyl)thiourea (PubChem CID 1141938) has the molecular formula C29H29N3O3S and a molecular weight of 499.64 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2,4-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2,4-dimethylphenyl)thiourea
PubChem CID1141938
Molecular FormulaC29H29N3O3S
Molecular Weight499.64 g/mol
Exact Mass499.19
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2,4-dimethylphenyl)thiourea
SMILESCc1ccc(NC(=S)N(Cc2ccc3c(c2)OCO3)Cc2cc3cc(C)cc(C)c3[nH]c2=O)c(C)c1
InChIInChI=1S/C29H29N3O3S/c1-17-5-7-24(19(3)9-17)30-29(36)32(14-21-6-8-25-26(12-21)35-16-34-25)15-23-13-22-11-18(2)10-20(4)27(22)31-28(23)33/h5-13H,14-16H2,1-4H3,(H,30,36)(H,31,33)
InChIKeyMNBOZYOUUBRCNI-UHFFFAOYSA-N
XLogP5.89
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.64
LogP ≤ 55.89
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)-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2,4-dimethylphenyl)thiourea
CID 1375199
N-(1,3-benzodioxol-5-ylmethyl)-N-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-2-methylpropanamide
CID 68901704
1-(1,3-benzodioxol-5-ylmethyl)-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1R)-1-phenylethyl]thiourea
CID 1174855
1-benzyl-3-(2,4-dimethylphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
CID 3175568
1-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-(2,4-dimethylphenyl)thiourea
CID 19631339
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)-3-ethyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1133999
1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2,4-dimethylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 1141887
1-(1,3-benzodioxol-5-ylmethyl)-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)thiourea
CID 1136822
3-(2,4-dimethylphenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea
CID 1141340
1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2,4-dimethylphenyl)-1-[(4-methoxyphenyl)methyl]thiourea
CID 1375177
1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-[(4-fluorophenyl)methyl]thiourea
CID 1375040

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2,4-dimethylphenyl)thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2,4-dimethylphenyl)thiourea (CID 1141938) is 1-(1,3-benzodioxol-5-ylmethyl)-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2,4-dimethylphenyl)thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2,4-dimethylphenyl)thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2,4-dimethylphenyl)thiourea is Cc1ccc(NC(=S)N(Cc2ccc3c(c2)OCO3)Cc2cc3cc(C)cc(C)c3[nH]c2=O)c(C)c1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2,4-dimethylphenyl)thiourea?
The InChIKey is MNBOZYOUUBRCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O3S/c1-17-5-7-24(19(3)9-17)30-29(36)32(14-21-6-8-25-26(12-21)35-16-34-25)15-23-13-22-11-18(2)10-20(4)27(22)31-28(23)33/h5-13H,14-16H2,1-4H3,(H,30,36)(H,31,33).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2,4-dimethylphenyl)thiourea?
1-(1,3-benzodioxol-5-ylmethyl)-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2,4-dimethylphenyl)thiourea has a molecular weight of 499.64 g/mol, XLogP of 5.89, 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)-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2,4-dimethylphenyl)thiourea is sourced from PubChem (CID 1141938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).