3-[3-(diethylamino)propyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea

C24H36N4O3S — CID 40593299

IUPAC3-[3-(diethylamino)propyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESCCN(CC)CCCNC(=S)N(Cc1cc2ccc(OC)cc2[nH]c1=O)C[C@@H]1CCCO1
InChIInChI=1S/C24H36N4O3S/c1-4-27(5-2)12-7-11-25-24(32)28(17-21-8-6-13-31-21)16-19-14-18-9-10-20(30-3)15-22(18)26-23(19)29/h9-10,14-15,21H,4-8,11-13,16-17H2,1-3H3,(H,25,32)(H,26,29)/t21-/m0/s1
InChIKeyHNZWLAGRCFFSJO-NRFANRHFSA-N
MW460.64 g/mol
LogP3.12
Rot. Bonds11

About 3-[3-(diethylamino)propyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea

3-[3-(diethylamino)propyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea (PubChem CID 40593299) has the molecular formula C24H36N4O3S and a molecular weight of 460.64 g/mol. Its IUPAC name is 3-[3-(diethylamino)propyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name3-[3-(diethylamino)propyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
PubChem CID40593299
Molecular FormulaC24H36N4O3S
Molecular Weight460.64 g/mol
Exact Mass460.25
IUPAC Name3-[3-(diethylamino)propyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESCCN(CC)CCCNC(=S)N(Cc1cc2ccc(OC)cc2[nH]c1=O)C[C@@H]1CCCO1
InChIInChI=1S/C24H36N4O3S/c1-4-27(5-2)12-7-11-25-24(32)28(17-21-8-6-13-31-21)16-19-14-18-9-10-20(30-3)15-22(18)26-23(19)29/h9-10,14-15,21H,4-8,11-13,16-17H2,1-3H3,(H,25,32)(H,26,29)/t21-/m0/s1
InChIKeyHNZWLAGRCFFSJO-NRFANRHFSA-N
XLogP3.12
TPSA69.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.64
LogP ≤ 53.12
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-(2-methoxyethyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 7108635
3-(2-methoxyethyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 7108638
1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1,3-bis(oxolan-2-ylmethyl)thiourea
CID 3172217
1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1137598
3-butyl-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 7108415
3-[3-(diethylamino)propyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 5160213
1-[2-(diethylamino)ethyl]-3-[3-(dimethylamino)propyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3174091
3-ethyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 3172332
1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1137590
3-[[ethyl-[[(2S)-oxan-2-yl]methyl]amino]methyl]-7-methoxy-1H-quinolin-2-one
CID 95197102
1-benzyl-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea
CID 3172144
1-[(4-fluorophenyl)methyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea
CID 3172235

Frequently Asked Questions

What is the IUPAC name of 3-[3-(diethylamino)propyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 3-[3-(diethylamino)propyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea (CID 40593299) is 3-[3-(diethylamino)propyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 3-[3-(diethylamino)propyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 3-[3-(diethylamino)propyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea is CCN(CC)CCCNC(=S)N(Cc1cc2ccc(OC)cc2[nH]c1=O)C[C@@H]1CCCO1.
What is the InChIKey of 3-[3-(diethylamino)propyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea?
The InChIKey is HNZWLAGRCFFSJO-NRFANRHFSA-N. The full InChI is InChI=1S/C24H36N4O3S/c1-4-27(5-2)12-7-11-25-24(32)28(17-21-8-6-13-31-21)16-19-14-18-9-10-20(30-3)15-22(18)26-23(19)29/h9-10,14-15,21H,4-8,11-13,16-17H2,1-3H3,(H,25,32)(H,26,29)/t21-/m0/s1.
What are the key properties of 3-[3-(diethylamino)propyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea?
3-[3-(diethylamino)propyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea has a molecular weight of 460.64 g/mol, XLogP of 3.12, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(diethylamino)propyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 40593299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).