3-[3-(dimethylamino)propyl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea

C24H37N5O2S — CID 3171132

IUPAC3-[3-(dimethylamino)propyl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
SMILESCc1ccc2cc(CN(CCN3CCOCC3)C(=S)NCCCN(C)C)c(=O)[nH]c2c1C
InChIInChI=1S/C24H37N5O2S/c1-18-6-7-20-16-21(23(30)26-22(20)19(18)2)17-29(11-10-28-12-14-31-15-13-28)24(32)25-8-5-9-27(3)4/h6-7,16H,5,8-15,17H2,1-4H3,(H,25,32)(H,26,30)
InChIKeyBDEKDWDZZFSSAU-UHFFFAOYSA-N
MW459.66 g/mol
LogP2.11
Rot. Bonds9

About 3-[3-(dimethylamino)propyl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea

3-[3-(dimethylamino)propyl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea (PubChem CID 3171132) has the molecular formula C24H37N5O2S and a molecular weight of 459.66 g/mol. Its IUPAC name is 3-[3-(dimethylamino)propyl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea.

Molecular Properties

Compound Name3-[3-(dimethylamino)propyl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
PubChem CID3171132
Molecular FormulaC24H37N5O2S
Molecular Weight459.66 g/mol
Exact Mass459.27
IUPAC Name3-[3-(dimethylamino)propyl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
SMILESCc1ccc2cc(CN(CCN3CCOCC3)C(=S)NCCCN(C)C)c(=O)[nH]c2c1C
InChIInChI=1S/C24H37N5O2S/c1-18-6-7-20-16-21(23(30)26-22(20)19(18)2)17-29(11-10-28-12-14-31-15-13-28)24(32)25-8-5-9-27(3)4/h6-7,16H,5,8-15,17H2,1-4H3,(H,25,32)(H,26,30)
InChIKeyBDEKDWDZZFSSAU-UHFFFAOYSA-N
XLogP2.11
TPSA63.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.66
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(2S)-butan-2-yl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 7116748
1-cyclopentyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)thiourea
CID 3171167
3-benzyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)urea
CID 651336
1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)-1-(2-morpholin-4-ylethyl)thiourea
CID 3171481
1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)-1-(2-morpholin-4-ylethyl)thiourea
CID 3449736
1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)-1-(2-morpholin-4-ylethyl)thiourea
CID 3171782
1-[2-(dimethylamino)ethyl]-3-[3-(dimethylamino)propyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3172503
3-benzyl-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 3169853
1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)-3-(3-morpholin-4-ylpropyl)thiourea
CID 3170909
1-[2-(dimethylamino)ethyl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethylthiourea
CID 3172507
1-[3-(dimethylamino)propyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)thiourea
CID 3185875
1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)-3-phenylurea
CID 1138044

Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)propyl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea?
The IUPAC name of 3-[3-(dimethylamino)propyl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea (CID 3171132) is 3-[3-(dimethylamino)propyl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea.
What is the SMILES notation for 3-[3-(dimethylamino)propyl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea?
The canonical SMILES for 3-[3-(dimethylamino)propyl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea is Cc1ccc2cc(CN(CCN3CCOCC3)C(=S)NCCCN(C)C)c(=O)[nH]c2c1C.
What is the InChIKey of 3-[3-(dimethylamino)propyl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea?
The InChIKey is BDEKDWDZZFSSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N5O2S/c1-18-6-7-20-16-21(23(30)26-22(20)19(18)2)17-29(11-10-28-12-14-31-15-13-28)24(32)25-8-5-9-27(3)4/h6-7,16H,5,8-15,17H2,1-4H3,(H,25,32)(H,26,30).
What are the key properties of 3-[3-(dimethylamino)propyl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea?
3-[3-(dimethylamino)propyl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea has a molecular weight of 459.66 g/mol, XLogP of 2.11, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)propyl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea is sourced from PubChem (CID 3171132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).