3-butyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea

C22H27N3OS2 — CID 3174018

IUPAC3-butyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea
SMILESCCCCNC(=S)N(Cc1cccs1)Cc1cc2c(C)cc(C)cc2[nH]c1=O
InChIInChI=1S/C22H27N3OS2/c1-4-5-8-23-22(27)25(14-18-7-6-9-28-18)13-17-12-19-16(3)10-15(2)11-20(19)24-21(17)26/h6-7,9-12H,4-5,8,13-14H2,1-3H3,(H,23,27)(H,24,26)
InChIKeyQXTANJVOMPJGKP-UHFFFAOYSA-N
MW413.61 g/mol
LogP4.88
Rot. Bonds7

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

3-butyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea (PubChem CID 3174018) has the molecular formula C22H27N3OS2 and a molecular weight of 413.61 g/mol. Its IUPAC name is 3-butyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name3-butyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea
PubChem CID3174018
Molecular FormulaC22H27N3OS2
Molecular Weight413.61 g/mol
Exact Mass413.16
IUPAC Name3-butyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea
SMILESCCCCNC(=S)N(Cc1cccs1)Cc1cc2c(C)cc(C)cc2[nH]c1=O
InChIInChI=1S/C22H27N3OS2/c1-4-5-8-23-22(27)25(14-18-7-6-9-28-18)13-17-12-19-16(3)10-15(2)11-20(19)24-21(17)26/h6-7,9-12H,4-5,8,13-14H2,1-3H3,(H,23,27)(H,24,26)
InChIKeyQXTANJVOMPJGKP-UHFFFAOYSA-N
XLogP4.88
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.61
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea
CID 1141557
3-butyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea
CID 3173911
2-[butylcarbamothioyl-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl-diethylazanium
CID 7108923
3-[butylcarbamothioyl-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]propyl-dimethylazanium
CID 7116789
3-[3-(diethylamino)propyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea
CID 3174024
1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-(thiophen-2-ylmethyl)thiourea
CID 3173997
1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-ethoxypropyl)-1-[(4-methylphenyl)methyl]thiourea
CID 3184473
1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(diethylamino)propyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3171298
3-[3-(dimethylamino)propyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-hydroxypropyl)thiourea
CID 3171199
1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1,3-bis(furan-2-ylmethyl)thiourea
CID 1157186
3-[3-(diethylamino)propyl]-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea
CID 3177207
1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 3174029

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 3-butyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea (CID 3174018) is 3-butyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 3-butyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 3-butyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea is CCCCNC(=S)N(Cc1cccs1)Cc1cc2c(C)cc(C)cc2[nH]c1=O.
What is the InChIKey of 3-butyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea?
The InChIKey is QXTANJVOMPJGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3OS2/c1-4-5-8-23-22(27)25(14-18-7-6-9-28-18)13-17-12-19-16(3)10-15(2)11-20(19)24-21(17)26/h6-7,9-12H,4-5,8,13-14H2,1-3H3,(H,23,27)(H,24,26).
What are the key properties of 3-butyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea?
3-butyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea has a molecular weight of 413.61 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 3174018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).