1-[3-(dimethylamino)propyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea

C25H32N4OS — CID 3184444

IUPAC1-[3-(dimethylamino)propyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea
SMILESCc1cccc2cc(CN(CCCN(C)C)C(=S)NCCc3ccccc3)c(=O)[nH]c12
InChIInChI=1S/C25H32N4OS/c1-19-9-7-12-21-17-22(24(30)27-23(19)21)18-29(16-8-15-28(2)3)25(31)26-14-13-20-10-5-4-6-11-20/h4-7,9-12,17H,8,13-16,18H2,1-3H3,(H,26,31)(H,27,30)
InChIKeyDSLOYHNODZTLQN-UHFFFAOYSA-N
MW436.63 g/mol
LogP3.71
Rot. Bonds9

About 1-[3-(dimethylamino)propyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea

1-[3-(dimethylamino)propyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea (PubChem CID 3184444) has the molecular formula C25H32N4OS and a molecular weight of 436.63 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-[3-(dimethylamino)propyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea
PubChem CID3184444
Molecular FormulaC25H32N4OS
Molecular Weight436.63 g/mol
Exact Mass436.23
IUPAC Name1-[3-(dimethylamino)propyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea
SMILESCc1cccc2cc(CN(CCCN(C)C)C(=S)NCCc3ccccc3)c(=O)[nH]c12
InChIInChI=1S/C25H32N4OS/c1-19-9-7-12-21-17-22(24(30)27-23(19)21)18-29(16-8-15-28(2)3)25(31)26-14-13-20-10-5-4-6-11-20/h4-7,9-12,17H,8,13-16,18H2,1-3H3,(H,26,31)(H,27,30)
InChIKeyDSLOYHNODZTLQN-UHFFFAOYSA-N
XLogP3.71
TPSA51.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.63
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[3-(dimethylamino)propyl]-1-[(8-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

4-methyl-N,6-diphenyl-2-sulfanyl-1,6-dihydropyrimidine-5-carboxamide
CID 2828593
1-cyclopentyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethylthiourea
CID 1136804
N-(6-Methyl-2-oxo-1,2-dihydro-quinolin-3-ylmethyl)-N-(2-m-tolyl-ethyl)-acetamide
CID 1453546
7-Methyl-3-[(2-m-tolyl-ethylamino)-methyl]-1H-quinolin-2-one
CID 3176403
6,8-Dimethyl-3-[(2-m-tolyl-ethylamino)-methyl]-1H-quinolin-2-one
CID 3176405
1-(2,6-Dimethylphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea
CID 2373826
3-Benzyl-1-(3-dimethylamino-propyl)-1-(7,8-dimethyl-2-oxo-1,2-dihydro-quinolin-3-ylmethyl)-urea
CID 645692
1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(2-methoxyethyl)thiourea
CID 3171343
3-Cyclohexyl-1-(6-ethyl-2-oxo-1,2-dihydro-quinolin-3-ylmethyl)-1-(2-pyrrolidin-1-yl-ethyl)-urea
CID 644647
1-Benzyl-3,3-dimethyl-1-(8-methyl-2-oxo-1,2-dihydro-quinolin-3-ylmethyl)-urea
CID 645816
1-(2-Dimethylamino-ethyl)-1-(6-ethyl-2-oxo-1,2-dihydro-quinolin-3-ylmethyl)-3-phenyl-urea
CID 651257
N-(6-Methyl-2-oxo-1,2-dihydro-quinolin-3-ylmethyl)-N-phenethyl-acetamide
CID 858519

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)propyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-[3-(dimethylamino)propyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea (CID 3184444) is 1-[3-(dimethylamino)propyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-[3-(dimethylamino)propyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-[3-(dimethylamino)propyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea is Cc1cccc2cc(CN(CCCN(C)C)C(=S)NCCc3ccccc3)c(=O)[nH]c12.
What is the InChIKey of 1-[3-(dimethylamino)propyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea?
The InChIKey is DSLOYHNODZTLQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4OS/c1-19-9-7-12-21-17-22(24(30)27-23(19)21)18-29(16-8-15-28(2)3)25(31)26-14-13-20-10-5-4-6-11-20/h4-7,9-12,17H,8,13-16,18H2,1-3H3,(H,26,31)(H,27,30).
What are the key properties of 1-[3-(dimethylamino)propyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea?
1-[3-(dimethylamino)propyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea has a molecular weight of 436.63 g/mol, XLogP of 3.71, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)propyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 3184444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).