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

C27H41N5OS — CID 166488156

IUPACO-ethyl 4-(1,2,3,4-tetrahydroisoquinolin-5-yl)piperazine-1-carbothioate;N-methylmethanamine;5,6,7,8-tetrahydroquinoline
SMILESCCOC(=S)N1CCN(c2cccc3c2CCNC3)CC1.CNC.c1cnc2c(c1)CCCC2
InChIInChI=1S/C16H23N3OS.C9H11N.C2H7N/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;1-3-2/h3-5,17H,2,6-12H2,1H3;3,5,7H,1-2,4,6H2;3H,1-2H3
InChIKeyBPWVUNRKVWFEME-UHFFFAOYSA-N
MW483.73 g/mol
LogP3.57
Rot. Bonds2

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

O-ethyl 4-(1,2,3,4-tetrahydroisoquinolin-5-yl)piperazine-1-carbothioate;N-methylmethanamine;5,6,7,8-tetrahydroquinoline (PubChem CID 166488156) has the molecular formula C27H41N5OS and a molecular weight of 483.73 g/mol. Its IUPAC name is O-ethyl 4-(1,2,3,4-tetrahydroisoquinolin-5-yl)piperazine-1-carbothioate;N-methylmethanamine;5,6,7,8-tetrahydroquinoline.

Molecular Properties

Compound NameO-ethyl 4-(1,2,3,4-tetrahydroisoquinolin-5-yl)piperazine-1-carbothioate;N-methylmethanamine;5,6,7,8-tetrahydroquinoline
PubChem CID166488156
Molecular FormulaC27H41N5OS
Molecular Weight483.73 g/mol
Exact Mass483.30
IUPAC NameO-ethyl 4-(1,2,3,4-tetrahydroisoquinolin-5-yl)piperazine-1-carbothioate;N-methylmethanamine;5,6,7,8-tetrahydroquinoline
SMILESCCOC(=S)N1CCN(c2cccc3c2CCNC3)CC1.CNC.c1cnc2c(c1)CCCC2
InChIInChI=1S/C16H23N3OS.C9H11N.C2H7N/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;1-3-2/h3-5,17H,2,6-12H2,1H3;3,5,7H,1-2,4,6H2;3H,1-2H3
InChIKeyBPWVUNRKVWFEME-UHFFFAOYSA-N
XLogP3.57
TPSA52.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.73
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-ethyl 4-(1,2,3,4-tetrahydroisoquinolin-5-yl)piperazine-1-carbothioate;N-methylmethanamine;5,6,7,8-tetrahydroquinoline?
The IUPAC name of O-ethyl 4-(1,2,3,4-tetrahydroisoquinolin-5-yl)piperazine-1-carbothioate;N-methylmethanamine;5,6,7,8-tetrahydroquinoline (CID 166488156) is O-ethyl 4-(1,2,3,4-tetrahydroisoquinolin-5-yl)piperazine-1-carbothioate;N-methylmethanamine;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-methylmethanamine;5,6,7,8-tetrahydroquinoline?
The canonical SMILES for O-ethyl 4-(1,2,3,4-tetrahydroisoquinolin-5-yl)piperazine-1-carbothioate;N-methylmethanamine;5,6,7,8-tetrahydroquinoline is CCOC(=S)N1CCN(c2cccc3c2CCNC3)CC1.CNC.c1cnc2c(c1)CCCC2.
What is the InChIKey of O-ethyl 4-(1,2,3,4-tetrahydroisoquinolin-5-yl)piperazine-1-carbothioate;N-methylmethanamine;5,6,7,8-tetrahydroquinoline?
The InChIKey is BPWVUNRKVWFEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3OS.C9H11N.C2H7N/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;1-3-2/h3-5,17H,2,6-12H2,1H3;3,5,7H,1-2,4,6H2;3H,1-2H3.
What are the key properties of O-ethyl 4-(1,2,3,4-tetrahydroisoquinolin-5-yl)piperazine-1-carbothioate;N-methylmethanamine;5,6,7,8-tetrahydroquinoline?
O-ethyl 4-(1,2,3,4-tetrahydroisoquinolin-5-yl)piperazine-1-carbothioate;N-methylmethanamine;5,6,7,8-tetrahydroquinoline has a molecular weight of 483.73 g/mol, XLogP of 3.57, 2 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-methylmethanamine;5,6,7,8-tetrahydroquinoline is sourced from PubChem (CID 166488156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).