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

C21H33N5OS — CID 3172503

IUPAC1-[2-(dimethylamino)ethyl]-3-[3-(dimethylamino)propyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
SMILESCc1cccc2cc(CN(CCN(C)C)C(=S)NCCCN(C)C)c(=O)[nH]c12
InChIInChI=1S/C21H33N5OS/c1-16-8-6-9-17-14-18(20(27)23-19(16)17)15-26(13-12-25(4)5)21(28)22-10-7-11-24(2)3/h6,8-9,14H,7,10-13,15H2,1-5H3,(H,22,28)(H,23,27)
InChIKeyKGEFHTOILZPXIC-UHFFFAOYSA-N
MW403.60 g/mol
LogP2.03
Rot. Bonds9

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

1-[2-(dimethylamino)ethyl]-3-[3-(dimethylamino)propyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea (PubChem CID 3172503) has the molecular formula C21H33N5OS and a molecular weight of 403.60 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-3-[3-(dimethylamino)propyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-3-[3-(dimethylamino)propyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
PubChem CID3172503
Molecular FormulaC21H33N5OS
Molecular Weight403.60 g/mol
Exact Mass403.24
IUPAC Name1-[2-(dimethylamino)ethyl]-3-[3-(dimethylamino)propyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
SMILESCc1cccc2cc(CN(CCN(C)C)C(=S)NCCCN(C)C)c(=O)[nH]c12
InChIInChI=1S/C21H33N5OS/c1-16-8-6-9-17-14-18(20(27)23-19(16)17)15-26(13-12-25(4)5)21(28)22-10-7-11-24(2)3/h6,8-9,14H,7,10-13,15H2,1-5H3,(H,22,28)(H,23,27)
InChIKeyKGEFHTOILZPXIC-UHFFFAOYSA-N
XLogP2.03
TPSA54.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.60
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[2-(dimethylamino)ethyl]-3-[3-(dimethylamino)propyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]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-[(4-fluorophenyl)methyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3171334
1-[2-(dimethylamino)ethyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea
CID 3172494
1-cyclopentyl-3-[3-(dimethylamino)propyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3169907
1-[2-(dimethylamino)ethyl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethylthiourea
CID 3172507
3-benzyl-1-[2-(dimethylamino)ethyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea
CID 3194351
1-[2-(dimethylamino)ethyl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyethyl)thiourea
CID 3172519
3-[3-(dimethylamino)propyl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 3171132
3-[3-(diethylamino)propyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 5160213
3-[3-(diethylamino)propyl]-1-[2-(dimethylamino)ethyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3172573
1-[2-(dimethylamino)ethyl]-3-[3-(dimethylamino)propyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3172616
3-[3-(dimethylamino)propyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-phenylethyl)thiourea
CID 3184436
3-(3-chlorophenyl)-1-(2-hydroxyethyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1374885

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-3-[3-(dimethylamino)propyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-3-[3-(dimethylamino)propyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea (CID 3172503) is 1-[2-(dimethylamino)ethyl]-3-[3-(dimethylamino)propyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-3-[3-(dimethylamino)propyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-3-[3-(dimethylamino)propyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea is Cc1cccc2cc(CN(CCN(C)C)C(=S)NCCCN(C)C)c(=O)[nH]c12.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-3-[3-(dimethylamino)propyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The InChIKey is KGEFHTOILZPXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5OS/c1-16-8-6-9-17-14-18(20(27)23-19(16)17)15-26(13-12-25(4)5)21(28)22-10-7-11-24(2)3/h6,8-9,14H,7,10-13,15H2,1-5H3,(H,22,28)(H,23,27).
What are the key properties of 1-[2-(dimethylamino)ethyl]-3-[3-(dimethylamino)propyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
1-[2-(dimethylamino)ethyl]-3-[3-(dimethylamino)propyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea has a molecular weight of 403.60 g/mol, XLogP of 2.03, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-3-[3-(dimethylamino)propyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea is sourced from PubChem (CID 3172503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).