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

C22H26N4O4S — CID 3176043

IUPAC1-[3-(dimethylamino)propyl]-3-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
SMILESCN(C)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)NCc1ccco1
InChIInChI=1S/C22H26N4O4S/c1-25(2)6-4-7-26(22(31)23-12-17-5-3-8-28-17)13-16-9-15-10-19-20(30-14-29-19)11-18(15)24-21(16)27/h3,5,8-11H,4,6-7,12-14H2,1-2H3,(H,23,31)(H,24,27)
InChIKeyFALAMANAZPQPCX-UHFFFAOYSA-N
MW442.54 g/mol
LogP2.68
Rot. Bonds8

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

1-[3-(dimethylamino)propyl]-3-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea (PubChem CID 3176043) has the molecular formula C22H26N4O4S and a molecular weight of 442.54 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-3-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea.

Molecular Properties

Compound Name1-[3-(dimethylamino)propyl]-3-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
PubChem CID3176043
Molecular FormulaC22H26N4O4S
Molecular Weight442.54 g/mol
Exact Mass442.17
IUPAC Name1-[3-(dimethylamino)propyl]-3-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
SMILESCN(C)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)NCc1ccco1
InChIInChI=1S/C22H26N4O4S/c1-25(2)6-4-7-26(22(31)23-12-17-5-3-8-28-17)13-16-9-15-10-19-20(30-14-29-19)11-18(15)24-21(16)27/h3,5,8-11H,4,6-7,12-14H2,1-2H3,(H,23,31)(H,24,27)
InChIKeyFALAMANAZPQPCX-UHFFFAOYSA-N
XLogP2.68
TPSA82.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)propyl]-3-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea?
The IUPAC name of 1-[3-(dimethylamino)propyl]-3-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea (CID 3176043) is 1-[3-(dimethylamino)propyl]-3-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea.
What is the SMILES notation for 1-[3-(dimethylamino)propyl]-3-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea?
The canonical SMILES for 1-[3-(dimethylamino)propyl]-3-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea is CN(C)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)NCc1ccco1.
What is the InChIKey of 1-[3-(dimethylamino)propyl]-3-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea?
The InChIKey is FALAMANAZPQPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4S/c1-25(2)6-4-7-26(22(31)23-12-17-5-3-8-28-17)13-16-9-15-10-19-20(30-14-29-19)11-18(15)24-21(16)27/h3,5,8-11H,4,6-7,12-14H2,1-2H3,(H,23,31)(H,24,27).
What are the key properties of 1-[3-(dimethylamino)propyl]-3-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea?
1-[3-(dimethylamino)propyl]-3-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea has a molecular weight of 442.54 g/mol, XLogP of 2.68, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)propyl]-3-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea is sourced from PubChem (CID 3176043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).