bis(ethyl N'-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]carbamimidothioate);N-[[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]carbamothioyl]benzamide;[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]thiourea;trihydrochloride

C71H87Cl3N16OS4 — CID 158834897

IUPACbis(ethyl N'-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]carbamimidothioate);N-[[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]carbamothioyl]benzamide;[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]thiourea;trihydrochloride
SMILESCCS/C(N)=N\c1ccc2[nH]cc(C3=CCN(C)CC3)c2c1.CCS/C(N)=N\c1ccc2[nH]cc(C3=CCN(C)CC3)c2c1.CN1CC=C(c2c[nH]c3ccc(NC(=S)NC(=O)c4ccccc4)cc23)CC1.CN1CC=C(c2c[nH]c3ccc(NC(N)=S)cc23)CC1.Cl.Cl.Cl
InChIInChI=1S/C22H22N4OS.2C17H22N4S.C15H18N4S.3ClH/c1-26-11-9-15(10-12-26)19-14-23-20-8-7-17(13-18(19)20)24-22(28)25-21(27)16-5-3-2-4-6-16;2*1-3-22-17(18)20-13-4-5-16-14(10-13)15(11-19-16)12-6-8-21(2)9-7-12;1-19-6-4-10(5-7-19)13-9-17-14-3-2-11(8-12(13)14)18-15(16)20;;;/h2-9,13-14,23H,10-12H2,1H3,(H2,24,25,27,28);2*4-6,10-11,19H,3,7-9H2,1-2H3,(H2,18,20);2-4,8-9,17H,5-7H2,1H3,(H3,16,18,20);3*1H
InChIKeyVRUWJCDMCBUGPF-UHFFFAOYSA-N
MW1415.21 g/mol
LogP14.99
Rot. Bonds11

About bis(ethyl N'-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]carbamimidothioate);N-[[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]carbamothioyl]benzamide;[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]thiourea;trihydrochloride

bis(ethyl N'-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]carbamimidothioate);N-[[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]carbamothioyl]benzamide;[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]thiourea;trihydrochloride (PubChem CID 158834897) has the molecular formula C71H87Cl3N16OS4 and a molecular weight of 1415.21 g/mol. Its IUPAC name is bis(ethyl N'-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]carbamimidothioate);N-[[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]carbamothioyl]benzamide;[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]thiourea;trihydrochloride.

Molecular Properties

Compound Namebis(ethyl N'-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]carbamimidothioate);N-[[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]carbamothioyl]benzamide;[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]thiourea;trihydrochloride
PubChem CID158834897
Molecular FormulaC71H87Cl3N16OS4
Molecular Weight1415.21 g/mol
Exact Mass1412.52
IUPAC Namebis(ethyl N'-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]carbamimidothioate);N-[[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]carbamothioyl]benzamide;[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]thiourea;trihydrochloride
SMILESCCS/C(N)=N\c1ccc2[nH]cc(C3=CCN(C)CC3)c2c1.CCS/C(N)=N\c1ccc2[nH]cc(C3=CCN(C)CC3)c2c1.CN1CC=C(c2c[nH]c3ccc(NC(=S)NC(=O)c4ccccc4)cc23)CC1.CN1CC=C(c2c[nH]c3ccc(NC(N)=S)cc23)CC1.Cl.Cl.Cl
InChIInChI=1S/C22H22N4OS.2C17H22N4S.C15H18N4S.3ClH/c1-26-11-9-15(10-12-26)19-14-23-20-8-7-17(13-18(19)20)24-22(28)25-21(27)16-5-3-2-4-6-16;2*1-3-22-17(18)20-13-4-5-16-14(10-13)15(11-19-16)12-6-8-21(2)9-7-12;1-19-6-4-10(5-7-19)13-9-17-14-3-2-11(8-12(13)14)18-15(16)20;;;/h2-9,13-14,23H,10-12H2,1H3,(H2,24,25,27,28);2*4-6,10-11,19H,3,7-9H2,1-2H3,(H2,18,20);2-4,8-9,17H,5-7H2,1H3,(H3,16,18,20);3*1H
InChIKeyVRUWJCDMCBUGPF-UHFFFAOYSA-N
XLogP14.99
TPSA232.06 Ų
H-Bond Donors10
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms95
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001415.21
LogP ≤ 514.99
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze bis(ethyl N'-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]carbamimidothioate);N-[[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]carbamothioyl]benzamide;[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]thiourea;trihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(ethyl N'-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]carbamimidothioate);N-[[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]carbamothioyl]benzamide;[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]thiourea;trihydrochloride?
The IUPAC name of bis(ethyl N'-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]carbamimidothioate);N-[[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]carbamothioyl]benzamide;[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]thiourea;trihydrochloride (CID 158834897) is bis(ethyl N'-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]carbamimidothioate);N-[[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]carbamothioyl]benzamide;[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]thiourea;trihydrochloride.
What is the SMILES notation for bis(ethyl N'-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]carbamimidothioate);N-[[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]carbamothioyl]benzamide;[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]thiourea;trihydrochloride?
The canonical SMILES for bis(ethyl N'-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]carbamimidothioate);N-[[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]carbamothioyl]benzamide;[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]thiourea;trihydrochloride is CCS/C(N)=N\c1ccc2[nH]cc(C3=CCN(C)CC3)c2c1.CCS/C(N)=N\c1ccc2[nH]cc(C3=CCN(C)CC3)c2c1.CN1CC=C(c2c[nH]c3ccc(NC(=S)NC(=O)c4ccccc4)cc23)CC1.CN1CC=C(c2c[nH]c3ccc(NC(N)=S)cc23)CC1.Cl.Cl.Cl.
What is the InChIKey of bis(ethyl N'-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]carbamimidothioate);N-[[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]carbamothioyl]benzamide;[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]thiourea;trihydrochloride?
The InChIKey is VRUWJCDMCBUGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4OS.2C17H22N4S.C15H18N4S.3ClH/c1-26-11-9-15(10-12-26)19-14-23-20-8-7-17(13-18(19)20)24-22(28)25-21(27)16-5-3-2-4-6-16;2*1-3-22-17(18)20-13-4-5-16-14(10-13)15(11-19-16)12-6-8-21(2)9-7-12;1-19-6-4-10(5-7-19)13-9-17-14-3-2-11(8-12(13)14)18-15(16)20;;;/h2-9,13-14,23H,10-12H2,1H3,(H2,24,25,27,28);2*4-6,10-11,19H,3,7-9H2,1-2H3,(H2,18,20);2-4,8-9,17H,5-7H2,1H3,(H3,16,18,20);3*1H.
What are the key properties of bis(ethyl N'-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]carbamimidothioate);N-[[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]carbamothioyl]benzamide;[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]thiourea;trihydrochloride?
bis(ethyl N'-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]carbamimidothioate);N-[[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]carbamothioyl]benzamide;[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]thiourea;trihydrochloride has a molecular weight of 1415.21 g/mol, XLogP of 14.99, 11 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis(ethyl N'-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]carbamimidothioate);N-[[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]carbamothioyl]benzamide;[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]thiourea;trihydrochloride is sourced from PubChem (CID 158834897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).