1-cyclopentyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-ethoxypropyl)thiourea

C23H33N3O2S — CID 3177023

IUPAC1-cyclopentyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-ethoxypropyl)thiourea
SMILESCCOCCCNC(=S)N(Cc1cc2c(C)ccc(C)c2[nH]c1=O)C1CCCC1
InChIInChI=1S/C23H33N3O2S/c1-4-28-13-7-12-24-23(29)26(19-8-5-6-9-19)15-18-14-20-16(2)10-11-17(3)21(20)25-22(18)27/h10-11,14,19H,4-9,12-13,15H2,1-3H3,(H,24,29)(H,25,27)
InChIKeyBJTIKOAPRRAOPU-UHFFFAOYSA-N
MW415.60 g/mol
LogP4.19
Rot. Bonds8

About 1-cyclopentyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-ethoxypropyl)thiourea

1-cyclopentyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-ethoxypropyl)thiourea (PubChem CID 3177023) has the molecular formula C23H33N3O2S and a molecular weight of 415.60 g/mol. Its IUPAC name is 1-cyclopentyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-ethoxypropyl)thiourea.

Molecular Properties

Compound Name1-cyclopentyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-ethoxypropyl)thiourea
PubChem CID3177023
Molecular FormulaC23H33N3O2S
Molecular Weight415.60 g/mol
Exact Mass415.23
IUPAC Name1-cyclopentyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-ethoxypropyl)thiourea
SMILESCCOCCCNC(=S)N(Cc1cc2c(C)ccc(C)c2[nH]c1=O)C1CCCC1
InChIInChI=1S/C23H33N3O2S/c1-4-28-13-7-12-24-23(29)26(19-8-5-6-9-19)15-18-14-20-16(2)10-11-17(3)21(20)25-22(18)27/h10-11,14,19H,4-9,12-13,15H2,1-3H3,(H,24,29)(H,25,27)
InChIKeyBJTIKOAPRRAOPU-UHFFFAOYSA-N
XLogP4.19
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.60
LogP ≤ 54.19
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-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-ethoxypropyl)thiourea
CID 3177033
1-cyclopentyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea
CID 1136806
1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-ethoxypropyl)-1-(furan-2-ylmethyl)thiourea
CID 3177020
1-cyclohexyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)thiourea
CID 1136730
1-cyclopentyl-3-[3-(dimethylamino)propyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3169907
1-cyclohexyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea
CID 3171911
1-benzyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea
CID 3169354
1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(3-methoxypropyl)thiourea
CID 3171834
1-cyclohexyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea
CID 3172067
1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-ethoxypropyl)-1-[(4-methylphenyl)methyl]thiourea
CID 3184473
1-cyclohexyl-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea
CID 3171469
1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)-1-(2-morpholin-4-ylethyl)thiourea
CID 3171782

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-ethoxypropyl)thiourea?
The IUPAC name of 1-cyclopentyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-ethoxypropyl)thiourea (CID 3177023) is 1-cyclopentyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-ethoxypropyl)thiourea.
What is the SMILES notation for 1-cyclopentyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-ethoxypropyl)thiourea?
The canonical SMILES for 1-cyclopentyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-ethoxypropyl)thiourea is CCOCCCNC(=S)N(Cc1cc2c(C)ccc(C)c2[nH]c1=O)C1CCCC1.
What is the InChIKey of 1-cyclopentyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-ethoxypropyl)thiourea?
The InChIKey is BJTIKOAPRRAOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O2S/c1-4-28-13-7-12-24-23(29)26(19-8-5-6-9-19)15-18-14-20-16(2)10-11-17(3)21(20)25-22(18)27/h10-11,14,19H,4-9,12-13,15H2,1-3H3,(H,24,29)(H,25,27).
What are the key properties of 1-cyclopentyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-ethoxypropyl)thiourea?
1-cyclopentyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-ethoxypropyl)thiourea has a molecular weight of 415.60 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-ethoxypropyl)thiourea is sourced from PubChem (CID 3177023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).