1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[3-(dimethylamino)propyl]-3-phenylthiourea

C24H30N4O3S — CID 3177257

IUPAC1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[3-(dimethylamino)propyl]-3-phenylthiourea
SMILESCOc1cc2cc(CN(CCCN(C)C)C(=S)Nc3ccccc3)c(=O)[nH]c2cc1OC
InChIInChI=1S/C24H30N4O3S/c1-27(2)11-8-12-28(24(32)25-19-9-6-5-7-10-19)16-18-13-17-14-21(30-3)22(31-4)15-20(17)26-23(18)29/h5-7,9-10,13-15H,8,11-12,16H2,1-4H3,(H,25,32)(H,26,29)
InChIKeyMFQIZDNPKVCLIC-UHFFFAOYSA-N
MW454.60 g/mol
LogP3.70
Rot. Bonds9

About 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[3-(dimethylamino)propyl]-3-phenylthiourea

1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[3-(dimethylamino)propyl]-3-phenylthiourea (PubChem CID 3177257) has the molecular formula C24H30N4O3S and a molecular weight of 454.60 g/mol. Its IUPAC name is 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[3-(dimethylamino)propyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[3-(dimethylamino)propyl]-3-phenylthiourea
PubChem CID3177257
Molecular FormulaC24H30N4O3S
Molecular Weight454.60 g/mol
Exact Mass454.20
IUPAC Name1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[3-(dimethylamino)propyl]-3-phenylthiourea
SMILESCOc1cc2cc(CN(CCCN(C)C)C(=S)Nc3ccccc3)c(=O)[nH]c2cc1OC
InChIInChI=1S/C24H30N4O3S/c1-27(2)11-8-12-28(24(32)25-19-9-6-5-7-10-19)16-18-13-17-14-21(30-3)22(31-4)15-20(17)26-23(18)29/h5-7,9-10,13-15H,8,11-12,16H2,1-4H3,(H,25,32)(H,26,29)
InChIKeyMFQIZDNPKVCLIC-UHFFFAOYSA-N
XLogP3.70
TPSA69.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.60
LogP ≤ 53.70
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-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(dimethylamino)ethyl]-3-phenylthiourea
CID 1150024
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-phenylthiourea
CID 1149700
3-(3-chlorophenyl)-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[3-(dimethylamino)propyl]thiourea
CID 3177259
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(3-methylphenyl)ethyl]-3-phenylthiourea
CID 1150008
1-[2-(dimethylamino)ethyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylthiourea
CID 1138312
1-benzyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)thiourea
CID 1375383
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(4-methylphenyl)thiourea
CID 1149703
1-cyclopentyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylthiourea
CID 23770181
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)-1-[2-(2-methylphenyl)ethyl]thiourea
CID 3177212
1-[2-(diethylamino)ethyl]-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)thiourea
CID 3177246
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(dimethylamino)ethyl]-3-(2-methoxyphenyl)urea
CID 3194838
1-[(2-chlorophenyl)methyl]-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylurea
CID 1437385

Frequently Asked Questions

What is the IUPAC name of 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[3-(dimethylamino)propyl]-3-phenylthiourea?
The IUPAC name of 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[3-(dimethylamino)propyl]-3-phenylthiourea (CID 3177257) is 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[3-(dimethylamino)propyl]-3-phenylthiourea.
What is the SMILES notation for 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[3-(dimethylamino)propyl]-3-phenylthiourea?
The canonical SMILES for 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[3-(dimethylamino)propyl]-3-phenylthiourea is COc1cc2cc(CN(CCCN(C)C)C(=S)Nc3ccccc3)c(=O)[nH]c2cc1OC.
What is the InChIKey of 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[3-(dimethylamino)propyl]-3-phenylthiourea?
The InChIKey is MFQIZDNPKVCLIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3S/c1-27(2)11-8-12-28(24(32)25-19-9-6-5-7-10-19)16-18-13-17-14-21(30-3)22(31-4)15-20(17)26-23(18)29/h5-7,9-10,13-15H,8,11-12,16H2,1-4H3,(H,25,32)(H,26,29).
What are the key properties of 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[3-(dimethylamino)propyl]-3-phenylthiourea?
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[3-(dimethylamino)propyl]-3-phenylthiourea has a molecular weight of 454.60 g/mol, XLogP of 3.70, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[3-(dimethylamino)propyl]-3-phenylthiourea is sourced from PubChem (CID 3177257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).