3-butan-2-yl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-phenylethyl)thiourea

C25H31N3O3S — CID 3184521

IUPAC3-butan-2-yl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-phenylethyl)thiourea
SMILESCCC(C)NC(=S)N(CCc1ccccc1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O
InChIInChI=1S/C25H31N3O3S/c1-5-17(2)26-25(32)28(12-11-18-9-7-6-8-10-18)16-20-13-19-14-22(30-3)23(31-4)15-21(19)27-24(20)29/h6-10,13-15,17H,5,11-12,16H2,1-4H3,(H,26,32)(H,27,29)
InChIKeyYAZOIIMRVUPEOT-UHFFFAOYSA-N
MW453.61 g/mol
LogP4.26
Rot. Bonds9

About 3-butan-2-yl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-phenylethyl)thiourea

3-butan-2-yl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-phenylethyl)thiourea (PubChem CID 3184521) has the molecular formula C25H31N3O3S and a molecular weight of 453.61 g/mol. Its IUPAC name is 3-butan-2-yl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name3-butan-2-yl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-phenylethyl)thiourea
PubChem CID3184521
Molecular FormulaC25H31N3O3S
Molecular Weight453.61 g/mol
Exact Mass453.21
IUPAC Name3-butan-2-yl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-phenylethyl)thiourea
SMILESCCC(C)NC(=S)N(CCc1ccccc1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O
InChIInChI=1S/C25H31N3O3S/c1-5-17(2)26-25(32)28(12-11-18-9-7-6-8-10-18)16-20-13-19-14-22(30-3)23(31-4)15-21(19)27-24(20)29/h6-10,13-15,17H,5,11-12,16H2,1-4H3,(H,26,32)(H,27,29)
InChIKeyYAZOIIMRVUPEOT-UHFFFAOYSA-N
XLogP4.26
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.61
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-phenylethyl)thiourea?
The IUPAC name of 3-butan-2-yl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-phenylethyl)thiourea (CID 3184521) is 3-butan-2-yl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-phenylethyl)thiourea.
What is the SMILES notation for 3-butan-2-yl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-phenylethyl)thiourea?
The canonical SMILES for 3-butan-2-yl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-phenylethyl)thiourea is CCC(C)NC(=S)N(CCc1ccccc1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O.
What is the InChIKey of 3-butan-2-yl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-phenylethyl)thiourea?
The InChIKey is YAZOIIMRVUPEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3S/c1-5-17(2)26-25(32)28(12-11-18-9-7-6-8-10-18)16-20-13-19-14-22(30-3)23(31-4)15-21(19)27-24(20)29/h6-10,13-15,17H,5,11-12,16H2,1-4H3,(H,26,32)(H,27,29).
What are the key properties of 3-butan-2-yl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-phenylethyl)thiourea?
3-butan-2-yl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-phenylethyl)thiourea has a molecular weight of 453.61 g/mol, XLogP of 4.26, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-phenylethyl)thiourea is sourced from PubChem (CID 3184521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).