1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-hydroxypropyl)-3-(2-methylpropyl)thiourea

C20H29N3O3S — CID 3172053

IUPAC1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-hydroxypropyl)-3-(2-methylpropyl)thiourea
SMILESCCOc1ccc2[nH]c(=O)c(CN(CCCO)C(=S)NCC(C)C)cc2c1
InChIInChI=1S/C20H29N3O3S/c1-4-26-17-6-7-18-15(11-17)10-16(19(25)22-18)13-23(8-5-9-24)20(27)21-12-14(2)3/h6-7,10-11,14,24H,4-5,8-9,12-13H2,1-3H3,(H,21,27)(H,22,25)
InChIKeyNEEYVRCINGVISG-UHFFFAOYSA-N
MW391.54 g/mol
LogP2.64
Rot. Bonds9

About 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-hydroxypropyl)-3-(2-methylpropyl)thiourea

1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-hydroxypropyl)-3-(2-methylpropyl)thiourea (PubChem CID 3172053) has the molecular formula C20H29N3O3S and a molecular weight of 391.54 g/mol. Its IUPAC name is 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-hydroxypropyl)-3-(2-methylpropyl)thiourea.

Molecular Properties

Compound Name1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-hydroxypropyl)-3-(2-methylpropyl)thiourea
PubChem CID3172053
Molecular FormulaC20H29N3O3S
Molecular Weight391.54 g/mol
Exact Mass391.19
IUPAC Name1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-hydroxypropyl)-3-(2-methylpropyl)thiourea
SMILESCCOc1ccc2[nH]c(=O)c(CN(CCCO)C(=S)NCC(C)C)cc2c1
InChIInChI=1S/C20H29N3O3S/c1-4-26-17-6-7-18-15(11-17)10-16(19(25)22-18)13-23(8-5-9-24)20(27)21-12-14(2)3/h6-7,10-11,14,24H,4-5,8-9,12-13H2,1-3H3,(H,21,27)(H,22,25)
InChIKeyNEEYVRCINGVISG-UHFFFAOYSA-N
XLogP2.64
TPSA77.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(2-methylpropyl)thiourea
CID 3172035
1-(3-hydroxypropyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea
CID 3172289
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)-1-(oxolan-2-ylmethyl)thiourea
CID 3172102
1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(2-methylpropyl)thiourea
CID 3170314
1-[2-(diethylamino)ethyl]-3-[3-(dimethylamino)propyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3174073
1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-(2-methylpropyl)thiourea
CID 1141266
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(4-methoxyphenyl)thiourea
CID 1137300
1-[2-(dimethylamino)ethyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea
CID 3172592
1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(3-hydroxypropyl)thiourea
CID 3171891
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-(3-hydroxypropyl)urea
CID 3194782
2-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl-(3-methoxypropylcarbamothioyl)amino]ethyl-dimethylazanium
CID 7108820
3-[3-(dimethylamino)propyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)thiourea
CID 3186408

Frequently Asked Questions

What is the IUPAC name of 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-hydroxypropyl)-3-(2-methylpropyl)thiourea?
The IUPAC name of 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-hydroxypropyl)-3-(2-methylpropyl)thiourea (CID 3172053) is 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-hydroxypropyl)-3-(2-methylpropyl)thiourea.
What is the SMILES notation for 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-hydroxypropyl)-3-(2-methylpropyl)thiourea?
The canonical SMILES for 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-hydroxypropyl)-3-(2-methylpropyl)thiourea is CCOc1ccc2[nH]c(=O)c(CN(CCCO)C(=S)NCC(C)C)cc2c1.
What is the InChIKey of 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-hydroxypropyl)-3-(2-methylpropyl)thiourea?
The InChIKey is NEEYVRCINGVISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3S/c1-4-26-17-6-7-18-15(11-17)10-16(19(25)22-18)13-23(8-5-9-24)20(27)21-12-14(2)3/h6-7,10-11,14,24H,4-5,8-9,12-13H2,1-3H3,(H,21,27)(H,22,25).
What are the key properties of 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-hydroxypropyl)-3-(2-methylpropyl)thiourea?
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-hydroxypropyl)-3-(2-methylpropyl)thiourea has a molecular weight of 391.54 g/mol, XLogP of 2.64, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-hydroxypropyl)-3-(2-methylpropyl)thiourea is sourced from PubChem (CID 3172053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).