1-[(4-methoxyphenyl)methyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea

C25H29N3O3S — CID 3173854

IUPAC1-[(4-methoxyphenyl)methyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea
SMILESCOc1ccc(CN(Cc2cc3cc(C)ccc3[nH]c2=O)C(=S)NCC2CCCO2)cc1
InChIInChI=1S/C25H29N3O3S/c1-17-5-10-23-19(12-17)13-20(24(29)27-23)16-28(15-18-6-8-21(30-2)9-7-18)25(32)26-14-22-4-3-11-31-22/h5-10,12-13,22H,3-4,11,14-16H2,1-2H3,(H,26,32)(H,27,29)
InChIKeyVUIRDNORXMMYKF-UHFFFAOYSA-N
MW451.59 g/mol
LogP3.90
Rot. Bonds7

About 1-[(4-methoxyphenyl)methyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea

1-[(4-methoxyphenyl)methyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 3173854) has the molecular formula C25H29N3O3S and a molecular weight of 451.59 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea
PubChem CID3173854
Molecular FormulaC25H29N3O3S
Molecular Weight451.59 g/mol
Exact Mass451.19
IUPAC Name1-[(4-methoxyphenyl)methyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea
SMILESCOc1ccc(CN(Cc2cc3cc(C)ccc3[nH]c2=O)C(=S)NCC2CCCO2)cc1
InChIInChI=1S/C25H29N3O3S/c1-17-5-10-23-19(12-17)13-20(24(29)27-23)16-28(15-18-6-8-21(30-2)9-7-18)25(32)26-14-22-4-3-11-31-22/h5-10,12-13,22H,3-4,11,14-16H2,1-2H3,(H,26,32)(H,27,29)
InChIKeyVUIRDNORXMMYKF-UHFFFAOYSA-N
XLogP3.90
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 53.90
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-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-(oxolan-2-ylmethyl)thiourea
CID 3173925
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 40594644
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 6551018
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-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1146541
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-[(4-fluorophenyl)methyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea
CID 3172235
1-benzyl-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea
CID 3172144
1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1,3-bis(oxolan-2-ylmethyl)thiourea
CID 3172217
1-[2-(dimethylamino)ethyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 7108810
1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1134254
3-ethyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 3172332

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea (CID 3173854) is 1-[(4-methoxyphenyl)methyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea is COc1ccc(CN(Cc2cc3cc(C)ccc3[nH]c2=O)C(=S)NCC2CCCO2)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is VUIRDNORXMMYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3S/c1-17-5-10-23-19(12-17)13-20(24(29)27-23)16-28(15-18-6-8-21(30-2)9-7-18)25(32)26-14-22-4-3-11-31-22/h5-10,12-13,22H,3-4,11,14-16H2,1-2H3,(H,26,32)(H,27,29).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea?
1-[(4-methoxyphenyl)methyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 451.59 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 3173854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).