1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)-1-(thiophen-2-ylmethyl)thiourea

C21H25N3O2S2 — CID 1141624

IUPAC1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESCOc1ccc2[nH]c(=O)c(CN(Cc3cccs3)C(=S)NCC(C)C)cc2c1
InChIInChI=1S/C21H25N3O2S2/c1-14(2)11-22-21(27)24(13-18-5-4-8-28-18)12-16-9-15-10-17(26-3)6-7-19(15)23-20(16)25/h4-10,14H,11-13H2,1-3H3,(H,22,27)(H,23,25)
InChIKeyFVXJLBAQPQIHHL-UHFFFAOYSA-N
MW415.58 g/mol
LogP4.13
Rot. Bonds7

About 1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)-1-(thiophen-2-ylmethyl)thiourea

1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)-1-(thiophen-2-ylmethyl)thiourea (PubChem CID 1141624) has the molecular formula C21H25N3O2S2 and a molecular weight of 415.58 g/mol. Its IUPAC name is 1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)-1-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)-1-(thiophen-2-ylmethyl)thiourea
PubChem CID1141624
Molecular FormulaC21H25N3O2S2
Molecular Weight415.58 g/mol
Exact Mass415.14
IUPAC Name1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESCOc1ccc2[nH]c(=O)c(CN(Cc3cccs3)C(=S)NCC(C)C)cc2c1
InChIInChI=1S/C21H25N3O2S2/c1-14(2)11-22-21(27)24(13-18-5-4-8-28-18)12-16-9-15-10-17(26-3)6-7-19(15)23-20(16)25/h4-10,14H,11-13H2,1-3H3,(H,22,27)(H,23,25)
InChIKeyFVXJLBAQPQIHHL-UHFFFAOYSA-N
XLogP4.13
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 54.13
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]-3-(3-methoxypropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 3174029
1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-(2-methylpropyl)thiourea
CID 1141266
1-[(4-fluorophenyl)methyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea
CID 1375121
1-(3-hydroxypropyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea
CID 3172289
1-cyclohexyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea
CID 1137790
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea
CID 1141662
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(2-methylpropyl)thiourea
CID 3172035
1-benzyl-3-butyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3172257
3-[3-(diethylamino)propyl]-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea
CID 3177207
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-hydroxypropyl)-3-(2-methylpropyl)thiourea
CID 3172053
3-(furan-2-ylmethyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea
CID 1141273
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(2-methylpropyl)thiourea
CID 1375390

Frequently Asked Questions

What is the IUPAC name of 1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)-1-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)-1-(thiophen-2-ylmethyl)thiourea (CID 1141624) is 1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)-1-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)-1-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)-1-(thiophen-2-ylmethyl)thiourea is COc1ccc2[nH]c(=O)c(CN(Cc3cccs3)C(=S)NCC(C)C)cc2c1.
What is the InChIKey of 1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)-1-(thiophen-2-ylmethyl)thiourea?
The InChIKey is FVXJLBAQPQIHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S2/c1-14(2)11-22-21(27)24(13-18-5-4-8-28-18)12-16-9-15-10-17(26-3)6-7-19(15)23-20(16)25/h4-10,14H,11-13H2,1-3H3,(H,22,27)(H,23,25).
What are the key properties of 1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)-1-(thiophen-2-ylmethyl)thiourea?
1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)-1-(thiophen-2-ylmethyl)thiourea has a molecular weight of 415.58 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)-1-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 1141624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).