O-ethyl 4-(1,2,3,4-tetrahydroisoquinolin-5-yl)piperazine-1-carbothioate;N-methylethanamine;5,6,7,8-tetrahydroquinoline

C28H43N5OS — CID 166488137

IUPACO-ethyl 4-(1,2,3,4-tetrahydroisoquinolin-5-yl)piperazine-1-carbothioate;N-methylethanamine;5,6,7,8-tetrahydroquinoline
SMILESCCNC.CCOC(=S)N1CCN(c2cccc3c2CCNC3)CC1.c1cnc2c(c1)CCCC2
InChIInChI=1S/C16H23N3OS.C9H11N.C3H9N/c1-2-20-16(21)19-10-8-18(9-11-19)15-5-3-4-13-12-17-7-6-14(13)15;1-2-6-9-8(4-1)5-3-7-10-9;1-3-4-2/h3-5,17H,2,6-12H2,1H3;3,5,7H,1-2,4,6H2;4H,3H2,1-2H3
InChIKeyLXMQYTVSKNDGHR-UHFFFAOYSA-N
MW497.75 g/mol
LogP3.96
Rot. Bonds3

About O-ethyl 4-(1,2,3,4-tetrahydroisoquinolin-5-yl)piperazine-1-carbothioate;N-methylethanamine;5,6,7,8-tetrahydroquinoline

O-ethyl 4-(1,2,3,4-tetrahydroisoquinolin-5-yl)piperazine-1-carbothioate;N-methylethanamine;5,6,7,8-tetrahydroquinoline (PubChem CID 166488137) has the molecular formula C28H43N5OS and a molecular weight of 497.75 g/mol. Its IUPAC name is O-ethyl 4-(1,2,3,4-tetrahydroisoquinolin-5-yl)piperazine-1-carbothioate;N-methylethanamine;5,6,7,8-tetrahydroquinoline.

Molecular Properties

Compound NameO-ethyl 4-(1,2,3,4-tetrahydroisoquinolin-5-yl)piperazine-1-carbothioate;N-methylethanamine;5,6,7,8-tetrahydroquinoline
PubChem CID166488137
Molecular FormulaC28H43N5OS
Molecular Weight497.75 g/mol
Exact Mass497.32
IUPAC NameO-ethyl 4-(1,2,3,4-tetrahydroisoquinolin-5-yl)piperazine-1-carbothioate;N-methylethanamine;5,6,7,8-tetrahydroquinoline
SMILESCCNC.CCOC(=S)N1CCN(c2cccc3c2CCNC3)CC1.c1cnc2c(c1)CCCC2
InChIInChI=1S/C16H23N3OS.C9H11N.C3H9N/c1-2-20-16(21)19-10-8-18(9-11-19)15-5-3-4-13-12-17-7-6-14(13)15;1-2-6-9-8(4-1)5-3-7-10-9;1-3-4-2/h3-5,17H,2,6-12H2,1H3;3,5,7H,1-2,4,6H2;4H,3H2,1-2H3
InChIKeyLXMQYTVSKNDGHR-UHFFFAOYSA-N
XLogP3.96
TPSA52.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.75
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

O-ethyl 4-(1,2,3,4-tetrahydroisoquinolin-5-yl)piperazine-1-carbothioate;N-methylmethanamine;5,6,7,8-tetrahydroquinoline
CID 166488156
4-methyl-1-[3-(methylaminomethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]piperidin-4-amine;5,6,7,8-tetrahydroquinoline
CID 142417004
ethyl 4-(2-amino-3-pyridinyl)piperazine-1-carboxylate
CID 107876769
N,N-dimethyl-1-[5-(4-methylpiperidin-1-yl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanamine;5,6,7,8-tetrahydroquinoline
CID 142416797
5-(4-methyl-3-propylpiperazin-1-yl)-1,2,3,4-tetrahydroisoquinoline
CID 142416939
5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,2,3,4-tetrahydroisoquinoline
CID 81218405
1-(1,2,3,4-tetrahydroisoquinolin-5-yl)-3,4-dihydro-2H-quinoline
CID 81218105
4-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,4-oxazepane
CID 81215541
N-[[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]propan-2-amine;5,6,7,8-tetrahydroquinoline
CID 143191657
12-azabicyclo[9.4.0]pentadeca-1(11),12,14-triene
CID 175984451
ethyl 4-[5-amino-6-(3,4-dihydro-2H-quinolin-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 19147410
6,7,8,9-tetrahydro-5H-pyrido[2,3-c]azepine
CID 67451485

Frequently Asked Questions

What is the IUPAC name of O-ethyl 4-(1,2,3,4-tetrahydroisoquinolin-5-yl)piperazine-1-carbothioate;N-methylethanamine;5,6,7,8-tetrahydroquinoline?
The IUPAC name of O-ethyl 4-(1,2,3,4-tetrahydroisoquinolin-5-yl)piperazine-1-carbothioate;N-methylethanamine;5,6,7,8-tetrahydroquinoline (CID 166488137) is O-ethyl 4-(1,2,3,4-tetrahydroisoquinolin-5-yl)piperazine-1-carbothioate;N-methylethanamine;5,6,7,8-tetrahydroquinoline.
What is the SMILES notation for O-ethyl 4-(1,2,3,4-tetrahydroisoquinolin-5-yl)piperazine-1-carbothioate;N-methylethanamine;5,6,7,8-tetrahydroquinoline?
The canonical SMILES for O-ethyl 4-(1,2,3,4-tetrahydroisoquinolin-5-yl)piperazine-1-carbothioate;N-methylethanamine;5,6,7,8-tetrahydroquinoline is CCNC.CCOC(=S)N1CCN(c2cccc3c2CCNC3)CC1.c1cnc2c(c1)CCCC2.
What is the InChIKey of O-ethyl 4-(1,2,3,4-tetrahydroisoquinolin-5-yl)piperazine-1-carbothioate;N-methylethanamine;5,6,7,8-tetrahydroquinoline?
The InChIKey is LXMQYTVSKNDGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3OS.C9H11N.C3H9N/c1-2-20-16(21)19-10-8-18(9-11-19)15-5-3-4-13-12-17-7-6-14(13)15;1-2-6-9-8(4-1)5-3-7-10-9;1-3-4-2/h3-5,17H,2,6-12H2,1H3;3,5,7H,1-2,4,6H2;4H,3H2,1-2H3.
What are the key properties of O-ethyl 4-(1,2,3,4-tetrahydroisoquinolin-5-yl)piperazine-1-carbothioate;N-methylethanamine;5,6,7,8-tetrahydroquinoline?
O-ethyl 4-(1,2,3,4-tetrahydroisoquinolin-5-yl)piperazine-1-carbothioate;N-methylethanamine;5,6,7,8-tetrahydroquinoline has a molecular weight of 497.75 g/mol, XLogP of 3.96, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl 4-(1,2,3,4-tetrahydroisoquinolin-5-yl)piperazine-1-carbothioate;N-methylethanamine;5,6,7,8-tetrahydroquinoline is sourced from PubChem (CID 166488137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).