1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]thiourea

C28H36N6S — CID 46247992

IUPAC1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]thiourea
SMILESCCN1CCN(c2cc(C)c3cc(NC(=S)NCCN4CCc5ccccc5C4)ccc3n2)CC1
InChIInChI=1S/C28H36N6S/c1-3-32-14-16-34(17-15-32)27-18-21(2)25-19-24(8-9-26(25)31-27)30-28(35)29-11-13-33-12-10-22-6-4-5-7-23(22)20-33/h4-9,18-19H,3,10-17,20H2,1-2H3,(H2,29,30,35)
InChIKeyMBNYEHKGKUKPGH-UHFFFAOYSA-N
MW488.71 g/mol
LogP4.03
Rot. Bonds6

About 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]thiourea

1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]thiourea (PubChem CID 46247992) has the molecular formula C28H36N6S and a molecular weight of 488.71 g/mol. Its IUPAC name is 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]thiourea.

Molecular Properties

Compound Name1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]thiourea
PubChem CID46247992
Molecular FormulaC28H36N6S
Molecular Weight488.71 g/mol
Exact Mass488.27
IUPAC Name1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]thiourea
SMILESCCN1CCN(c2cc(C)c3cc(NC(=S)NCCN4CCc5ccccc5C4)ccc3n2)CC1
InChIInChI=1S/C28H36N6S/c1-3-32-14-16-34(17-15-32)27-18-21(2)25-19-24(8-9-26(25)31-27)30-28(35)29-11-13-33-12-10-22-6-4-5-7-23(22)20-33/h4-9,18-19H,3,10-17,20H2,1-2H3,(H2,29,30,35)
InChIKeyMBNYEHKGKUKPGH-UHFFFAOYSA-N
XLogP4.03
TPSA46.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.71
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[3-(4-benzylpiperidin-1-yl)propyl]-3-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]thiourea
CID 46247991
1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-3-[3-(4-methylpiperidin-1-yl)propyl]thiourea
CID 46247970
tert-butyl N-[2-[[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]carbamothioylamino]ethyl]carbamate
CID 156719560
1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea
CID 92656169
N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]benzamide
CID 46364144
1-cyclohexyl-3-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]thiourea
CID 46503358
1-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]thiourea
CID 92656186
1-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]thiourea
CID 92656187
1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-3-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]thiourea
CID 46247988
1-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-3-(3-propan-2-yloxypropyl)thiourea
CID 46248020

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]thiourea?
The IUPAC name of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]thiourea (CID 46247992) is 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]thiourea.
What is the SMILES notation for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]thiourea?
The canonical SMILES for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]thiourea is CCN1CCN(c2cc(C)c3cc(NC(=S)NCCN4CCc5ccccc5C4)ccc3n2)CC1.
What is the InChIKey of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]thiourea?
The InChIKey is MBNYEHKGKUKPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6S/c1-3-32-14-16-34(17-15-32)27-18-21(2)25-19-24(8-9-26(25)31-27)30-28(35)29-11-13-33-12-10-22-6-4-5-7-23(22)20-33/h4-9,18-19H,3,10-17,20H2,1-2H3,(H2,29,30,35).
What are the key properties of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]thiourea?
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]thiourea has a molecular weight of 488.71 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]thiourea is sourced from PubChem (CID 46247992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).