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

C23H33N3O2S — CID 3171911

IUPAC1-cyclohexyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea
SMILESCOCCCNC(=S)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1
InChIInChI=1S/C23H33N3O2S/c1-16-12-18-14-19(22(27)25-21(18)13-17(16)2)15-26(20-8-5-4-6-9-20)23(29)24-10-7-11-28-3/h12-14,20H,4-11,15H2,1-3H3,(H,24,29)(H,25,27)
InChIKeyFJVDZNPCELULOC-UHFFFAOYSA-N
MW415.60 g/mol
LogP4.19
Rot. Bonds7

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

1-cyclohexyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea (PubChem CID 3171911) has the molecular formula C23H33N3O2S and a molecular weight of 415.60 g/mol. Its IUPAC name is 1-cyclohexyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea.

Molecular Properties

Compound Name1-cyclohexyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea
PubChem CID3171911
Molecular FormulaC23H33N3O2S
Molecular Weight415.60 g/mol
Exact Mass415.23
IUPAC Name1-cyclohexyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea
SMILESCOCCCNC(=S)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1
InChIInChI=1S/C23H33N3O2S/c1-16-12-18-14-19(22(27)25-21(18)13-17(16)2)15-26(20-8-5-4-6-9-20)23(29)24-10-7-11-28-3/h12-14,20H,4-11,15H2,1-3H3,(H,24,29)(H,25,27)
InChIKeyFJVDZNPCELULOC-UHFFFAOYSA-N
XLogP4.19
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
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'}

Analyze 1-cyclohexyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea with MolForge

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Related Compounds

1-cyclohexyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethylthiourea
CID 1136925
1-cyclohexyl-3-(2-methoxyethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
CID 3175702
1-cyclohexyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea
CID 3172067
1-cyclohexyl-3-(2-methoxyethyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea
CID 3176157
1-cyclohexyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)thiourea
CID 3171912
3-benzyl-1-cyclohexyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3171907
1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-hydroxypropyl)-3-(3-methoxypropyl)thiourea
CID 3171900
1-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-ethoxypropyl)thiourea
CID 3177033
1-cyclohexyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea
CID 1149734
1-cyclopentyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea
CID 1149754
1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-ethoxypropyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 7116523
1-cyclopentyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-ethoxypropyl)thiourea
CID 3177023

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea?
The IUPAC name of 1-cyclohexyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea (CID 3171911) is 1-cyclohexyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea.
What is the SMILES notation for 1-cyclohexyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea?
The canonical SMILES for 1-cyclohexyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea is COCCCNC(=S)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea?
The InChIKey is FJVDZNPCELULOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O2S/c1-16-12-18-14-19(22(27)25-21(18)13-17(16)2)15-26(20-8-5-4-6-9-20)23(29)24-10-7-11-28-3/h12-14,20H,4-11,15H2,1-3H3,(H,24,29)(H,25,27).
What are the key properties of 1-cyclohexyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea?
1-cyclohexyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea has a molecular weight of 415.60 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea is sourced from PubChem (CID 3171911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).