1-[2-(diethylamino)ethyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea

C26H34N4OS — CID 3172670

IUPAC1-[2-(diethylamino)ethyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea
SMILESCCN(CC)CCN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)NCCc1ccccc1
InChIInChI=1S/C26H34N4OS/c1-4-29(5-2)15-16-30(26(32)27-14-13-21-9-7-6-8-10-21)19-23-18-22-12-11-20(3)17-24(22)28-25(23)31/h6-12,17-18H,4-5,13-16,19H2,1-3H3,(H,27,32)(H,28,31)
InChIKeySOBQAWQSCMZCPP-UHFFFAOYSA-N
MW450.65 g/mol
LogP4.10
Rot. Bonds10

About 1-[2-(diethylamino)ethyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea

1-[2-(diethylamino)ethyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea (PubChem CID 3172670) has the molecular formula C26H34N4OS and a molecular weight of 450.65 g/mol. Its IUPAC name is 1-[2-(diethylamino)ethyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-[2-(diethylamino)ethyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea
PubChem CID3172670
Molecular FormulaC26H34N4OS
Molecular Weight450.65 g/mol
Exact Mass450.25
IUPAC Name1-[2-(diethylamino)ethyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea
SMILESCCN(CC)CCN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)NCCc1ccccc1
InChIInChI=1S/C26H34N4OS/c1-4-29(5-2)15-16-30(26(32)27-14-13-21-9-7-6-8-10-21)19-23-18-22-12-11-20(3)17-24(22)28-25(23)31/h6-12,17-18H,4-5,13-16,19H2,1-3H3,(H,27,32)(H,28,31)
InChIKeySOBQAWQSCMZCPP-UHFFFAOYSA-N
XLogP4.10
TPSA51.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.65
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[2-(diethylamino)ethyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-(dimethylamino)propyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-phenylethyl)thiourea
CID 3184436
1-benzyl-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea
CID 1137517
1-benzyl-3-[3-(diethylamino)propyl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3171069
1-[2-(diethylamino)ethyl]-3-ethyl-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3174084
1-[3-(diethylamino)propyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)thiourea
CID 3185880
1-[2-(dimethylamino)ethyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea
CID 3172604
1-(2-hydroxyethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(2-phenylethyl)thiourea
CID 3175648
1-benzyl-3-[3-(diethylamino)propyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3171409
1-[2-(diethylamino)ethyl]-3-[3-(dimethylamino)propyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3174091
1-cyclopentyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea
CID 1374747
3-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea
CID 3195084
3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1141037

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)ethyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-[2-(diethylamino)ethyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea (CID 3172670) is 1-[2-(diethylamino)ethyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-[2-(diethylamino)ethyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-[2-(diethylamino)ethyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea is CCN(CC)CCN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)NCCc1ccccc1.
What is the InChIKey of 1-[2-(diethylamino)ethyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea?
The InChIKey is SOBQAWQSCMZCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4OS/c1-4-29(5-2)15-16-30(26(32)27-14-13-21-9-7-6-8-10-21)19-23-18-22-12-11-20(3)17-24(22)28-25(23)31/h6-12,17-18H,4-5,13-16,19H2,1-3H3,(H,27,32)(H,28,31).
What are the key properties of 1-[2-(diethylamino)ethyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea?
1-[2-(diethylamino)ethyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea has a molecular weight of 450.65 g/mol, XLogP of 4.10, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)ethyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 3172670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).