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

C21H25N3OS2 — CID 3173962

IUPAC3-butyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea
SMILESCCCCNC(=S)N(Cc1cccs1)Cc1cc2cc(C)ccc2[nH]c1=O
InChIInChI=1S/C21H25N3OS2/c1-3-4-9-22-21(26)24(14-18-6-5-10-27-18)13-17-12-16-11-15(2)7-8-19(16)23-20(17)25/h5-8,10-12H,3-4,9,13-14H2,1-2H3,(H,22,26)(H,23,25)
InChIKeyDGXJFDTWGWAYIR-UHFFFAOYSA-N
MW399.59 g/mol
LogP4.57
Rot. Bonds7

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

3-butyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea (PubChem CID 3173962) has the molecular formula C21H25N3OS2 and a molecular weight of 399.59 g/mol. Its IUPAC name is 3-butyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name3-butyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea
PubChem CID3173962
Molecular FormulaC21H25N3OS2
Molecular Weight399.59 g/mol
Exact Mass399.14
IUPAC Name3-butyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea
SMILESCCCCNC(=S)N(Cc1cccs1)Cc1cc2cc(C)ccc2[nH]c1=O
InChIInChI=1S/C21H25N3OS2/c1-3-4-9-22-21(26)24(14-18-6-5-10-27-18)13-17-12-16-11-15(2)7-8-19(16)23-20(17)25/h5-8,10-12H,3-4,9,13-14H2,1-2H3,(H,22,26)(H,23,25)
InChIKeyDGXJFDTWGWAYIR-UHFFFAOYSA-N
XLogP4.57
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.59
LogP ≤ 54.57
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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Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 3-butyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea (CID 3173962) is 3-butyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 3-butyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 3-butyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea is CCCCNC(=S)N(Cc1cccs1)Cc1cc2cc(C)ccc2[nH]c1=O.
What is the InChIKey of 3-butyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea?
The InChIKey is DGXJFDTWGWAYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3OS2/c1-3-4-9-22-21(26)24(14-18-6-5-10-27-18)13-17-12-16-11-15(2)7-8-19(16)23-20(17)25/h5-8,10-12H,3-4,9,13-14H2,1-2H3,(H,22,26)(H,23,25).
What are the key properties of 3-butyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea?
3-butyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea has a molecular weight of 399.59 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 3173962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).