1-[2-(dimethylamino)ethyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea

C24H30N4OS — CID 1141823

IUPAC1-[2-(dimethylamino)ethyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)N(CCN(C)C)Cc2cc3cc(C)cc(C)c3[nH]c2=O)c1
InChIInChI=1S/C24H30N4OS/c1-16-7-6-8-21(13-16)25-24(30)28(10-9-27(4)5)15-20-14-19-12-17(2)11-18(3)22(19)26-23(20)29/h6-8,11-14H,9-10,15H2,1-5H3,(H,25,30)(H,26,29)
InChIKeyZADSNUOSVPGFAH-UHFFFAOYSA-N
MW422.60 g/mol
LogP4.21
Rot. Bonds6

About 1-[2-(dimethylamino)ethyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea

1-[2-(dimethylamino)ethyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea (PubChem CID 1141823) has the molecular formula C24H30N4OS and a molecular weight of 422.60 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea
PubChem CID1141823
Molecular FormulaC24H30N4OS
Molecular Weight422.60 g/mol
Exact Mass422.21
IUPAC Name1-[2-(dimethylamino)ethyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)N(CCN(C)C)Cc2cc3cc(C)cc(C)c3[nH]c2=O)c1
InChIInChI=1S/C24H30N4OS/c1-16-7-6-8-21(13-16)25-24(30)28(10-9-27(4)5)15-20-14-19-12-17(2)11-18(3)22(19)26-23(20)29/h6-8,11-14H,9-10,15H2,1-5H3,(H,25,30)(H,26,29)
InChIKeyZADSNUOSVPGFAH-UHFFFAOYSA-N
XLogP4.21
TPSA51.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.60
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[2-(dimethylamino)ethyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea (CID 1141823) is 1-[2-(dimethylamino)ethyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea is Cc1cccc(NC(=S)N(CCN(C)C)Cc2cc3cc(C)cc(C)c3[nH]c2=O)c1.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea?
The InChIKey is ZADSNUOSVPGFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4OS/c1-16-7-6-8-21(13-16)25-24(30)28(10-9-27(4)5)15-20-14-19-12-17(2)11-18(3)22(19)26-23(20)29/h6-8,11-14H,9-10,15H2,1-5H3,(H,25,30)(H,26,29).
What are the key properties of 1-[2-(dimethylamino)ethyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea?
1-[2-(dimethylamino)ethyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea has a molecular weight of 422.60 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea is sourced from PubChem (CID 1141823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).