3-benzyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-hydroxypropyl)thiourea

C23H27N3O2S — CID 3171895

IUPAC3-benzyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-hydroxypropyl)thiourea
SMILESCc1cc2cc(CN(CCCO)C(=S)NCc3ccccc3)c(=O)[nH]c2cc1C
InChIInChI=1S/C23H27N3O2S/c1-16-11-19-13-20(22(28)25-21(19)12-17(16)2)15-26(9-6-10-27)23(29)24-14-18-7-4-3-5-8-18/h3-5,7-8,11-13,27H,6,9-10,14-15H2,1-2H3,(H,24,29)(H,25,28)
InChIKeyDVYVYPOWALECAJ-UHFFFAOYSA-N
MW409.56 g/mol
LogP3.40
Rot. Bonds7

About 3-benzyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-hydroxypropyl)thiourea

3-benzyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-hydroxypropyl)thiourea (PubChem CID 3171895) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is 3-benzyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-hydroxypropyl)thiourea.

Molecular Properties

Compound Name3-benzyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-hydroxypropyl)thiourea
PubChem CID3171895
Molecular FormulaC23H27N3O2S
Molecular Weight409.56 g/mol
Exact Mass409.18
IUPAC Name3-benzyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-hydroxypropyl)thiourea
SMILESCc1cc2cc(CN(CCCO)C(=S)NCc3ccccc3)c(=O)[nH]c2cc1C
InChIInChI=1S/C23H27N3O2S/c1-16-11-19-13-20(22(28)25-21(19)12-17(16)2)15-26(9-6-10-27)23(29)24-14-18-7-4-3-5-8-18/h3-5,7-8,11-13,27H,6,9-10,14-15H2,1-2H3,(H,24,29)(H,25,28)
InChIKeyDVYVYPOWALECAJ-UHFFFAOYSA-N
XLogP3.40
TPSA68.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-benzyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)urea
CID 1462381
1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-hydroxypropyl)-3-(3-methoxypropyl)thiourea
CID 3171900
3-benzyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)thiourea
CID 3169928
3-benzyl-1-cyclohexyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3171907
1-benzyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea
CID 1136840
3-benzyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]urea
CID 1462434
1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(3-hydroxypropyl)thiourea
CID 3171891
3-benzyl-1-[2-(3-methylphenyl)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
CID 3176009
1-benzyl-3-[2-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]thiourea
CID 7136903
1-benzyl-1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)thiourea
CID 1174884
1-[2-(dimethylamino)ethyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethylthiourea
CID 3172564
N-benzyl-3-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)propanamide
CID 110331627

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-hydroxypropyl)thiourea?
The IUPAC name of 3-benzyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-hydroxypropyl)thiourea (CID 3171895) is 3-benzyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-hydroxypropyl)thiourea.
What is the SMILES notation for 3-benzyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-hydroxypropyl)thiourea?
The canonical SMILES for 3-benzyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-hydroxypropyl)thiourea is Cc1cc2cc(CN(CCCO)C(=S)NCc3ccccc3)c(=O)[nH]c2cc1C.
What is the InChIKey of 3-benzyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-hydroxypropyl)thiourea?
The InChIKey is DVYVYPOWALECAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2S/c1-16-11-19-13-20(22(28)25-21(19)12-17(16)2)15-26(9-6-10-27)23(29)24-14-18-7-4-3-5-8-18/h3-5,7-8,11-13,27H,6,9-10,14-15H2,1-2H3,(H,24,29)(H,25,28).
What are the key properties of 3-benzyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-hydroxypropyl)thiourea?
3-benzyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-hydroxypropyl)thiourea has a molecular weight of 409.56 g/mol, XLogP of 3.40, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-hydroxypropyl)thiourea is sourced from PubChem (CID 3171895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).