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

C24H37N5O3S — CID 3176073

IUPAC1-[3-(diethylamino)propyl]-3-[3-(dimethylamino)propyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
SMILESCCN(CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)NCCCN(C)C
InChIInChI=1S/C24H37N5O3S/c1-5-28(6-2)11-8-12-29(24(33)25-9-7-10-27(3)4)16-19-13-18-14-21-22(32-17-31-21)15-20(18)26-23(19)30/h13-15H,5-12,16-17H2,1-4H3,(H,25,33)(H,26,30)
InChIKeyAJEHNNVDEZAAHB-UHFFFAOYSA-N
MW475.66 g/mol
LogP2.62
Rot. Bonds12

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

1-[3-(diethylamino)propyl]-3-[3-(dimethylamino)propyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea (PubChem CID 3176073) has the molecular formula C24H37N5O3S and a molecular weight of 475.66 g/mol. Its IUPAC name is 1-[3-(diethylamino)propyl]-3-[3-(dimethylamino)propyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea.

Molecular Properties

Compound Name1-[3-(diethylamino)propyl]-3-[3-(dimethylamino)propyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
PubChem CID3176073
Molecular FormulaC24H37N5O3S
Molecular Weight475.66 g/mol
Exact Mass475.26
IUPAC Name1-[3-(diethylamino)propyl]-3-[3-(dimethylamino)propyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
SMILESCCN(CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)NCCCN(C)C
InChIInChI=1S/C24H37N5O3S/c1-5-28(6-2)11-8-12-29(24(33)25-9-7-10-27(3)4)16-19-13-18-14-21-22(32-17-31-21)15-20(18)26-23(19)30/h13-15H,5-12,16-17H2,1-4H3,(H,25,33)(H,26,30)
InChIKeyAJEHNNVDEZAAHB-UHFFFAOYSA-N
XLogP2.62
TPSA73.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.66
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(diethylamino)propyl]-3-[3-(dimethylamino)propyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea?
The IUPAC name of 1-[3-(diethylamino)propyl]-3-[3-(dimethylamino)propyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea (CID 3176073) is 1-[3-(diethylamino)propyl]-3-[3-(dimethylamino)propyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea.
What is the SMILES notation for 1-[3-(diethylamino)propyl]-3-[3-(dimethylamino)propyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea?
The canonical SMILES for 1-[3-(diethylamino)propyl]-3-[3-(dimethylamino)propyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea is CCN(CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)NCCCN(C)C.
What is the InChIKey of 1-[3-(diethylamino)propyl]-3-[3-(dimethylamino)propyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea?
The InChIKey is AJEHNNVDEZAAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N5O3S/c1-5-28(6-2)11-8-12-29(24(33)25-9-7-10-27(3)4)16-19-13-18-14-21-22(32-17-31-21)15-20(18)26-23(19)30/h13-15H,5-12,16-17H2,1-4H3,(H,25,33)(H,26,30).
What are the key properties of 1-[3-(diethylamino)propyl]-3-[3-(dimethylamino)propyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea?
1-[3-(diethylamino)propyl]-3-[3-(dimethylamino)propyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea has a molecular weight of 475.66 g/mol, XLogP of 2.62, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(diethylamino)propyl]-3-[3-(dimethylamino)propyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea is sourced from PubChem (CID 3176073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).