3-(3-chlorophenyl)-1-[3-(diethylamino)propyl]-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea

C26H33ClN4O3S — CID 3177274

IUPAC3-(3-chlorophenyl)-1-[3-(diethylamino)propyl]-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
SMILESCCN(CC)CCCN(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C26H33ClN4O3S/c1-5-30(6-2)11-8-12-31(26(35)28-21-10-7-9-20(27)15-21)17-19-13-18-14-23(33-3)24(34-4)16-22(18)29-25(19)32/h7,9-10,13-16H,5-6,8,11-12,17H2,1-4H3,(H,28,35)(H,29,32)
InChIKeyCSLXRCKLEACDMO-UHFFFAOYSA-N
MW517.10 g/mol
LogP5.13
Rot. Bonds11

About 3-(3-chlorophenyl)-1-[3-(diethylamino)propyl]-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea

3-(3-chlorophenyl)-1-[3-(diethylamino)propyl]-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea (PubChem CID 3177274) has the molecular formula C26H33ClN4O3S and a molecular weight of 517.10 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-[3-(diethylamino)propyl]-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea.

Molecular Properties

Compound Name3-(3-chlorophenyl)-1-[3-(diethylamino)propyl]-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
PubChem CID3177274
Molecular FormulaC26H33ClN4O3S
Molecular Weight517.10 g/mol
Exact Mass516.20
IUPAC Name3-(3-chlorophenyl)-1-[3-(diethylamino)propyl]-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
SMILESCCN(CC)CCCN(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C26H33ClN4O3S/c1-5-30(6-2)11-8-12-31(26(35)28-21-10-7-9-20(27)15-21)17-19-13-18-14-23(33-3)24(34-4)16-22(18)29-25(19)32/h7,9-10,13-16H,5-6,8,11-12,17H2,1-4H3,(H,28,35)(H,29,32)
InChIKeyCSLXRCKLEACDMO-UHFFFAOYSA-N
XLogP5.13
TPSA69.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.10
LogP ≤ 55.13
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

1-(3-Chlorophenyl)-3-[3-(dimethylamino)propyl]-3-({6-oxo-2H,5H-[1,3]dioxolo[4,5-G]quinolin-7-YL}methyl)thiourea
CID 3176027
1-(3-Diethylamino-propyl)-3-(3-dimethylamino-propyl)-1-(6-oxo-5,6-dihydro-[1,3]dioxolo[4,5-g]quinolin-7-ylmethyl)-thiourea
CID 3176073
1-(3-Chlorophenyl)-3-[3-(diethylamino)propyl]-3-({7-oxo-2H,3H,6H-[1,4]dioxino[2,3-G]quinolin-8-YL}methyl)thiourea
CID 3176373
N-(3-chloro-2-methylphenyl)-2-{6,7-dimethoxy-2-oxo-3-[(phenylamino)methyl]-1,2-dihydroquinolin-1-yl}acetamide
CID 16022890
1-(3-Diethylamino-propyl)-3-(4-fluoro-phenyl)-1-(7-oxo-2,3,6,7-tetrahydro-[1,4]dioxino[2,3-g]quinolin-8-ylmethyl)-urea
CID 646467
1-(3-Diethylamino-propyl)-1-(7-oxo-2,3,6,7-tetrahydro-[1,4]dioxino[2,3-g]quinolin-8-ylmethyl)-3-phenyl-urea
CID 650323
3-Cyclohexyl-1-cyclopentyl-1-(6,7-dimethoxy-2-oxo-1,2-dihydro-quinolin-3-ylmethyl)-urea
CID 655813
3-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea
CID 1146420
1-(4-methoxyphenyl)-3-[2-(morpholin-4-yl)ethyl]-3-({7-oxo-2H,3H,6H-[1,4]dioxino[2,3-g]quinolin-8-yl}methyl)thiourea
CID 1146424
3-(4-ethoxyphenyl)-1-[2-(4-morpholinyl)ethyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea
CID 1146426
1-cyclopentyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-methylthiourea
CID 1149751
1-(6,7-Dimethoxy-2-oxo-1,2-dihydro-quinolin-3-ylmethyl)-3-methyl-1-phenethyl-thiourea
CID 1166348

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-1-[3-(diethylamino)propyl]-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The IUPAC name of 3-(3-chlorophenyl)-1-[3-(diethylamino)propyl]-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea (CID 3177274) is 3-(3-chlorophenyl)-1-[3-(diethylamino)propyl]-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea.
What is the SMILES notation for 3-(3-chlorophenyl)-1-[3-(diethylamino)propyl]-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The canonical SMILES for 3-(3-chlorophenyl)-1-[3-(diethylamino)propyl]-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea is CCN(CC)CCCN(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C(=S)Nc1cccc(Cl)c1.
What is the InChIKey of 3-(3-chlorophenyl)-1-[3-(diethylamino)propyl]-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The InChIKey is CSLXRCKLEACDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN4O3S/c1-5-30(6-2)11-8-12-31(26(35)28-21-10-7-9-20(27)15-21)17-19-13-18-14-23(33-3)24(34-4)16-22(18)29-25(19)32/h7,9-10,13-16H,5-6,8,11-12,17H2,1-4H3,(H,28,35)(H,29,32).
What are the key properties of 3-(3-chlorophenyl)-1-[3-(diethylamino)propyl]-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
3-(3-chlorophenyl)-1-[3-(diethylamino)propyl]-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea has a molecular weight of 517.10 g/mol, XLogP of 5.13, 11 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-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea is sourced from PubChem (CID 3177274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).