tert-butyl N-[2-[[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]carbamothioylamino]ethyl]carbamate

C24H36N6O2S — CID 156719560

IUPACtert-butyl N-[2-[[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]carbamothioylamino]ethyl]carbamate
SMILESCCN1CCN(c2cc(C)c3cc(NC(=S)NCCNC(=O)OC(C)(C)C)ccc3n2)CC1
InChIInChI=1S/C24H36N6O2S/c1-6-29-11-13-30(14-12-29)21-15-17(2)19-16-18(7-8-20(19)28-21)27-22(33)25-9-10-26-23(31)32-24(3,4)5/h7-8,15-16H,6,9-14H2,1-5H3,(H,26,31)(H2,25,27,33)
InChIKeyHLIBCEAFKRSKEO-UHFFFAOYSA-N
MW472.66 g/mol
LogP3.50
Rot. Bonds6

About tert-butyl N-[2-[[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]carbamothioylamino]ethyl]carbamate

tert-butyl N-[2-[[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]carbamothioylamino]ethyl]carbamate (PubChem CID 156719560) has the molecular formula C24H36N6O2S and a molecular weight of 472.66 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]carbamothioylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]carbamothioylamino]ethyl]carbamate
PubChem CID156719560
Molecular FormulaC24H36N6O2S
Molecular Weight472.66 g/mol
Exact Mass472.26
IUPAC Nametert-butyl N-[2-[[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]carbamothioylamino]ethyl]carbamate
SMILESCCN1CCN(c2cc(C)c3cc(NC(=S)NCCNC(=O)OC(C)(C)C)ccc3n2)CC1
InChIInChI=1S/C24H36N6O2S/c1-6-29-11-13-30(14-12-29)21-15-17(2)19-16-18(7-8-20(19)28-21)27-22(33)25-9-10-26-23(31)32-24(3,4)5/h7-8,15-16H,6,9-14H2,1-5H3,(H,26,31)(H2,25,27,33)
InChIKeyHLIBCEAFKRSKEO-UHFFFAOYSA-N
XLogP3.50
TPSA81.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.66
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[2-[benzyl(methyl)amino]ethyl]-3-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]thiourea
CID 46247996
1-[3-(4-ethylpiperazin-1-yl)propyl]-3-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)thiourea
CID 45489217
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]thiourea
CID 46247992
1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-3-[3-(4-methylpiperidin-1-yl)propyl]thiourea
CID 46247970
4-tert-butyl-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]benzamide
CID 44522357
1-cyclohexyl-3-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]thiourea
CID 46503358
1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-3-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]thiourea
CID 46247988
1-(2-methoxyethyl)-3-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)thiourea
CID 12005440
1-(3-ethoxypropyl)-3-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)thiourea
CID 12005271
4-(5-chloro-2-methylphenyl)-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]piperazine-1-carbothioamide
CID 46247979
1-(2-methoxyethyl)-3-(4-methyl-2-morpholin-4-ylquinolin-6-yl)thiourea
CID 4195707
3-chloro-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]benzamide
CID 15987637

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]carbamothioylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]carbamothioylamino]ethyl]carbamate (CID 156719560) is tert-butyl N-[2-[[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]carbamothioylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]carbamothioylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]carbamothioylamino]ethyl]carbamate is CCN1CCN(c2cc(C)c3cc(NC(=S)NCCNC(=O)OC(C)(C)C)ccc3n2)CC1.
What is the InChIKey of tert-butyl N-[2-[[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]carbamothioylamino]ethyl]carbamate?
The InChIKey is HLIBCEAFKRSKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N6O2S/c1-6-29-11-13-30(14-12-29)21-15-17(2)19-16-18(7-8-20(19)28-21)27-22(33)25-9-10-26-23(31)32-24(3,4)5/h7-8,15-16H,6,9-14H2,1-5H3,(H,26,31)(H2,25,27,33).
What are the key properties of tert-butyl N-[2-[[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]carbamothioylamino]ethyl]carbamate?
tert-butyl N-[2-[[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]carbamothioylamino]ethyl]carbamate has a molecular weight of 472.66 g/mol, XLogP of 3.50, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]carbamothioylamino]ethyl]carbamate is sourced from PubChem (CID 156719560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).