1-[(4-fluorophenyl)methyl]-3-methyl-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea

C20H18FN3O3S — CID 3175818

IUPAC1-[(4-fluorophenyl)methyl]-3-methyl-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
SMILESCNC(=S)N(Cc1ccc(F)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3
InChIInChI=1S/C20H18FN3O3S/c1-22-20(28)24(9-12-2-4-15(21)5-3-12)10-14-6-13-7-17-18(27-11-26-17)8-16(13)23-19(14)25/h2-8H,9-11H2,1H3,(H,22,28)(H,23,25)
InChIKeyZFAIRYIETZTTFH-UHFFFAOYSA-N
MW399.45 g/mol
LogP2.90
Rot. Bonds4

About 1-[(4-fluorophenyl)methyl]-3-methyl-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea

1-[(4-fluorophenyl)methyl]-3-methyl-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea (PubChem CID 3175818) has the molecular formula C20H18FN3O3S and a molecular weight of 399.45 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-methyl-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-methyl-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
PubChem CID3175818
Molecular FormulaC20H18FN3O3S
Molecular Weight399.45 g/mol
Exact Mass399.11
IUPAC Name1-[(4-fluorophenyl)methyl]-3-methyl-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
SMILESCNC(=S)N(Cc1ccc(F)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3
InChIInChI=1S/C20H18FN3O3S/c1-22-20(28)24(9-12-2-4-15(21)5-3-12)10-14-6-13-7-17-18(27-11-26-17)8-16(13)23-19(14)25/h2-8H,9-11H2,1H3,(H,22,28)(H,23,25)
InChIKeyZFAIRYIETZTTFH-UHFFFAOYSA-N
XLogP2.90
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.90
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-methyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea
CID 1146558
3-benzyl-1-[(4-fluorophenyl)methyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
CID 3175821
1-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
CID 3175829
3-benzyl-1-[(4-fluorophenyl)methyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea
CID 3195035
1-(2-hydroxyethyl)-3-methyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea
CID 3176115
1-(1,3-benzodioxol-5-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-phenylthiourea
CID 3175834
3-methyl-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1146164
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-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)thiourea
CID 1134184
N-[(4-methylphenyl)methyl]-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]acetamide
CID 3194281
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-benzyl-3-[3-(dimethylamino)propyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
CID 3175582

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-methyl-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-methyl-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea (CID 3175818) is 1-[(4-fluorophenyl)methyl]-3-methyl-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-methyl-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-methyl-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea is CNC(=S)N(Cc1ccc(F)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-methyl-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea?
The InChIKey is ZFAIRYIETZTTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O3S/c1-22-20(28)24(9-12-2-4-15(21)5-3-12)10-14-6-13-7-17-18(27-11-26-17)8-16(13)23-19(14)25/h2-8H,9-11H2,1H3,(H,22,28)(H,23,25).
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-methyl-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea?
1-[(4-fluorophenyl)methyl]-3-methyl-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea has a molecular weight of 399.45 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-methyl-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea is sourced from PubChem (CID 3175818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).