3-(3-chlorophenyl)-1-[3-(diethylamino)propyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea

C26H31ClN4O3S — CID 3176373

IUPAC3-(3-chlorophenyl)-1-[3-(diethylamino)propyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea
SMILESCCN(CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C26H31ClN4O3S/c1-3-30(4-2)9-6-10-31(26(35)28-21-8-5-7-20(27)15-21)17-19-13-18-14-23-24(34-12-11-33-23)16-22(18)29-25(19)32/h5,7-8,13-16H,3-4,6,9-12,17H2,1-2H3,(H,28,35)(H,29,32)
InChIKeyLRJFGBCKRARKRQ-UHFFFAOYSA-N
MW515.08 g/mol
LogP4.88
Rot. Bonds9

About 3-(3-chlorophenyl)-1-[3-(diethylamino)propyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea

3-(3-chlorophenyl)-1-[3-(diethylamino)propyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea (PubChem CID 3176373) has the molecular formula C26H31ClN4O3S and a molecular weight of 515.08 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-[3-(diethylamino)propyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea.

Molecular Properties

Compound Name3-(3-chlorophenyl)-1-[3-(diethylamino)propyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea
PubChem CID3176373
Molecular FormulaC26H31ClN4O3S
Molecular Weight515.08 g/mol
Exact Mass514.18
IUPAC Name3-(3-chlorophenyl)-1-[3-(diethylamino)propyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea
SMILESCCN(CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C26H31ClN4O3S/c1-3-30(4-2)9-6-10-31(26(35)28-21-8-5-7-20(27)15-21)17-19-13-18-14-23-24(34-12-11-33-23)16-22(18)29-25(19)32/h5,7-8,13-16H,3-4,6,9-12,17H2,1-2H3,(H,28,35)(H,29,32)
InChIKeyLRJFGBCKRARKRQ-UHFFFAOYSA-N
XLogP4.88
TPSA69.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.08
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3-(3-chlorophenyl)-1-[3-(diethylamino)propyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea?
The IUPAC name of 3-(3-chlorophenyl)-1-[3-(diethylamino)propyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea (CID 3176373) is 3-(3-chlorophenyl)-1-[3-(diethylamino)propyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea.
What is the SMILES notation for 3-(3-chlorophenyl)-1-[3-(diethylamino)propyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea?
The canonical SMILES for 3-(3-chlorophenyl)-1-[3-(diethylamino)propyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea is CCN(CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=S)Nc1cccc(Cl)c1.
What is the InChIKey of 3-(3-chlorophenyl)-1-[3-(diethylamino)propyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea?
The InChIKey is LRJFGBCKRARKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN4O3S/c1-3-30(4-2)9-6-10-31(26(35)28-21-8-5-7-20(27)15-21)17-19-13-18-14-23-24(34-12-11-33-23)16-22(18)29-25(19)32/h5,7-8,13-16H,3-4,6,9-12,17H2,1-2H3,(H,28,35)(H,29,32).
What are the key properties of 3-(3-chlorophenyl)-1-[3-(diethylamino)propyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea?
3-(3-chlorophenyl)-1-[3-(diethylamino)propyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea has a molecular weight of 515.08 g/mol, XLogP of 4.88, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-1-[3-(diethylamino)propyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea is sourced from PubChem (CID 3176373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).