1-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-phenylthiourea

C23H19N3O4S — CID 3175585

IUPAC1-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-phenylthiourea
SMILESO=c1[nH]c2cc3c(cc2cc1CN(Cc1ccco1)C(=S)Nc1ccccc1)OCO3
InChIInChI=1S/C23H19N3O4S/c27-22-16(9-15-10-20-21(30-14-29-20)11-19(15)25-22)12-26(13-18-7-4-8-28-18)23(31)24-17-5-2-1-3-6-17/h1-11H,12-14H2,(H,24,31)(H,25,27)
InChIKeyATKJORRSKPRGHP-UHFFFAOYSA-N
MW433.49 g/mol
LogP4.25
Rot. Bonds5

About 1-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-phenylthiourea

1-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-phenylthiourea (PubChem CID 3175585) has the molecular formula C23H19N3O4S and a molecular weight of 433.49 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-phenylthiourea
PubChem CID3175585
Molecular FormulaC23H19N3O4S
Molecular Weight433.49 g/mol
Exact Mass433.11
IUPAC Name1-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-phenylthiourea
SMILESO=c1[nH]c2cc3c(cc2cc1CN(Cc1ccco1)C(=S)Nc1ccccc1)OCO3
InChIInChI=1S/C23H19N3O4S/c27-22-16(9-15-10-20-21(30-14-29-20)11-19(15)25-22)12-26(13-18-7-4-8-28-18)23(31)24-17-5-2-1-3-6-17/h1-11H,12-14H2,(H,24,31)(H,25,27)
InChIKeyATKJORRSKPRGHP-UHFFFAOYSA-N
XLogP4.25
TPSA79.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 54.25
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

3-(2-ethylphenyl)-1-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
CID 3175961
1-(furan-2-ylmethyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-phenylurea
CID 1138001
3-ethyl-1-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
CID 3175595
1-(1,3-benzodioxol-5-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-phenylthiourea
CID 3175834
1-benzyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-phenylthiourea
CID 1146285
3-[2-(3,4-dimethoxyphenyl)ethyl]-1-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
CID 3175600
1-benzyl-3-(3-methylphenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea
CID 1146293
1-(furan-2-ylmethyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1146318
1-[2-(dimethylamino)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-phenylurea
CID 3194971
1-(2-morpholin-4-ylethyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-phenylthiourea
CID 1146419
1-benzyl-3-(2,4-dimethylphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
CID 3175568
methyl 2-[[benzyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]carbamothioyl]amino]benzoate
CID 3175583

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-phenylthiourea?
The IUPAC name of 1-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-phenylthiourea (CID 3175585) is 1-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-phenylthiourea.
What is the SMILES notation for 1-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-phenylthiourea?
The canonical SMILES for 1-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-phenylthiourea is O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccco1)C(=S)Nc1ccccc1)OCO3.
What is the InChIKey of 1-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-phenylthiourea?
The InChIKey is ATKJORRSKPRGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O4S/c27-22-16(9-15-10-20-21(30-14-29-20)11-19(15)25-22)12-26(13-18-7-4-8-28-18)23(31)24-17-5-2-1-3-6-17/h1-11H,12-14H2,(H,24,31)(H,25,27).
What are the key properties of 1-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-phenylthiourea?
1-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-phenylthiourea has a molecular weight of 433.49 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-phenylthiourea is sourced from PubChem (CID 3175585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).