3-cyclohexyl-1-[3-(dimethylamino)propyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea

C24H36N4OS — CID 3185809

IUPAC3-cyclohexyl-1-[3-(dimethylamino)propyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
SMILESCc1cc(C)c2[nH]c(=O)c(CN(CCCN(C)C)C(=S)NC3CCCCC3)cc2c1
InChIInChI=1S/C24H36N4OS/c1-17-13-18(2)22-19(14-17)15-20(23(29)26-22)16-28(12-8-11-27(3)4)24(30)25-21-9-6-5-7-10-21/h13-15,21H,5-12,16H2,1-4H3,(H,25,30)(H,26,29)
InChIKeyWAANROWYFZUVPO-UHFFFAOYSA-N
MW428.65 g/mol
LogP4.11
Rot. Bonds7

About 3-cyclohexyl-1-[3-(dimethylamino)propyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea

3-cyclohexyl-1-[3-(dimethylamino)propyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea (PubChem CID 3185809) has the molecular formula C24H36N4OS and a molecular weight of 428.65 g/mol. Its IUPAC name is 3-cyclohexyl-1-[3-(dimethylamino)propyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea.

Molecular Properties

Compound Name3-cyclohexyl-1-[3-(dimethylamino)propyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
PubChem CID3185809
Molecular FormulaC24H36N4OS
Molecular Weight428.65 g/mol
Exact Mass428.26
IUPAC Name3-cyclohexyl-1-[3-(dimethylamino)propyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
SMILESCc1cc(C)c2[nH]c(=O)c(CN(CCCN(C)C)C(=S)NC3CCCCC3)cc2c1
InChIInChI=1S/C24H36N4OS/c1-17-13-18(2)22-19(14-17)15-20(23(29)26-22)16-28(12-8-11-27(3)4)24(30)25-21-9-6-5-7-10-21/h13-15,21H,5-12,16H2,1-4H3,(H,25,30)(H,26,29)
InChIKeyWAANROWYFZUVPO-UHFFFAOYSA-N
XLogP4.11
TPSA51.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.65
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(dimethylamino)ethyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea
CID 3172521
3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-hydroxypropyl)thiourea
CID 3171200
N-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(3-hydroxypropyl)cyclohexanecarboxamide
CID 3193976
1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-hydroxypropyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 7108460
3-cyclohexyl-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1157151
N-cyclopentyl-3-(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)propanamide
CID 110331527
3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1133934
3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 1133807
3-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(methylcarbamothioyl)amino]propyl-diethylazanium
CID 7116803
3-cyclohexyl-1-[2-(dimethylamino)ethyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1138319
N-cyclopentyl-N-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]acetamide
CID 856997
N-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(1,4-dioxan-2-ylmethyl)cyclohexanecarboxamide
CID 3214319

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[3-(dimethylamino)propyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The IUPAC name of 3-cyclohexyl-1-[3-(dimethylamino)propyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea (CID 3185809) is 3-cyclohexyl-1-[3-(dimethylamino)propyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea.
What is the SMILES notation for 3-cyclohexyl-1-[3-(dimethylamino)propyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The canonical SMILES for 3-cyclohexyl-1-[3-(dimethylamino)propyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea is Cc1cc(C)c2[nH]c(=O)c(CN(CCCN(C)C)C(=S)NC3CCCCC3)cc2c1.
What is the InChIKey of 3-cyclohexyl-1-[3-(dimethylamino)propyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The InChIKey is WAANROWYFZUVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4OS/c1-17-13-18(2)22-19(14-17)15-20(23(29)26-22)16-28(12-8-11-27(3)4)24(30)25-21-9-6-5-7-10-21/h13-15,21H,5-12,16H2,1-4H3,(H,25,30)(H,26,29).
What are the key properties of 3-cyclohexyl-1-[3-(dimethylamino)propyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
3-cyclohexyl-1-[3-(dimethylamino)propyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea has a molecular weight of 428.65 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-[3-(dimethylamino)propyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea is sourced from PubChem (CID 3185809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).