1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]-1-(pyridin-3-ylmethyl)thiourea

C24H28N4O2S — CID 40593584

IUPAC1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]-1-(pyridin-3-ylmethyl)thiourea
SMILESCc1cc(C)c2cc(CN(Cc3cccnc3)C(=S)NC[C@H]3CCCO3)c(=O)[nH]c2c1
InChIInChI=1S/C24H28N4O2S/c1-16-9-17(2)21-11-19(23(29)27-22(21)10-16)15-28(14-18-5-3-7-25-12-18)24(31)26-13-20-6-4-8-30-20/h3,5,7,9-12,20H,4,6,8,13-15H2,1-2H3,(H,26,31)(H,27,29)/t20-/m1/s1
InChIKeyWPFOQRZODQJANT-HXUWFJFHSA-N
MW436.58 g/mol
LogP3.60
Rot. Bonds6

About 1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]-1-(pyridin-3-ylmethyl)thiourea

1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]-1-(pyridin-3-ylmethyl)thiourea (PubChem CID 40593584) has the molecular formula C24H28N4O2S and a molecular weight of 436.58 g/mol. Its IUPAC name is 1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]-1-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]-1-(pyridin-3-ylmethyl)thiourea
PubChem CID40593584
Molecular FormulaC24H28N4O2S
Molecular Weight436.58 g/mol
Exact Mass436.19
IUPAC Name1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]-1-(pyridin-3-ylmethyl)thiourea
SMILESCc1cc(C)c2cc(CN(Cc3cccnc3)C(=S)NC[C@H]3CCCO3)c(=O)[nH]c2c1
InChIInChI=1S/C24H28N4O2S/c1-16-9-17(2)21-11-19(23(29)27-22(21)10-16)15-28(14-18-5-3-7-25-12-18)24(31)26-13-20-6-4-8-30-20/h3,5,7,9-12,20H,4,6,8,13-15H2,1-2H3,(H,26,31)(H,27,29)/t20-/m1/s1
InChIKeyWPFOQRZODQJANT-HXUWFJFHSA-N
XLogP3.60
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 1175194
1-benzyl-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 40615513
5,7-dimethyl-3-[[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]-1H-quinolin-2-one
CID 3186304
1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(oxolan-2-ylmethyl)thiourea
CID 3171833
1-benzyl-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea
CID 3172144
1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1,3-bis[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1374732
1-[(4-methoxyphenyl)methyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea
CID 3173854
3-[[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[[(2R)-oxolan-2-yl]methyl]carbamothioyl]amino]propyl-dimethylazanium
CID 7108370
3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1133934
1-(1,3-benzodioxol-5-ylmethyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1134021
1-[2-(3-methylphenyl)ethyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea
CID 3176297
1-[(4-fluorophenyl)methyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea
CID 3176226

Frequently Asked Questions

What is the IUPAC name of 1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]-1-(pyridin-3-ylmethyl)thiourea?
The IUPAC name of 1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]-1-(pyridin-3-ylmethyl)thiourea (CID 40593584) is 1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]-1-(pyridin-3-ylmethyl)thiourea.
What is the SMILES notation for 1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]-1-(pyridin-3-ylmethyl)thiourea?
The canonical SMILES for 1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]-1-(pyridin-3-ylmethyl)thiourea is Cc1cc(C)c2cc(CN(Cc3cccnc3)C(=S)NC[C@H]3CCCO3)c(=O)[nH]c2c1.
What is the InChIKey of 1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]-1-(pyridin-3-ylmethyl)thiourea?
The InChIKey is WPFOQRZODQJANT-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H28N4O2S/c1-16-9-17(2)21-11-19(23(29)27-22(21)10-16)15-28(14-18-5-3-7-25-12-18)24(31)26-13-20-6-4-8-30-20/h3,5,7,9-12,20H,4,6,8,13-15H2,1-2H3,(H,26,31)(H,27,29)/t20-/m1/s1.
What are the key properties of 1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]-1-(pyridin-3-ylmethyl)thiourea?
1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]-1-(pyridin-3-ylmethyl)thiourea has a molecular weight of 436.58 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]-1-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 40593584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).