benzyl furan-2-carboximidothioate;N-benzyl-3-(1-methylpyrrolidin-3-yl)-1H-indol-5-amine;3-(1-methylpyrrolidin-3-yl)-1H-indol-5-amine;N'-[3-(1-methylpyrrolidin-3-yl)-1H-indol-5-yl]furan-2-carboximidamide;N'-[3-(1-methylpyrrolidin-3-yl)-1H-indol-5-yl]thiophene-2-carboximidamide;methyl thiophene-2-carboximidothioate

C87H98N16O2S4 — CID 159154565

IUPACbenzyl furan-2-carboximidothioate;N-benzyl-3-(1-methylpyrrolidin-3-yl)-1H-indol-5-amine;3-(1-methylpyrrolidin-3-yl)-1H-indol-5-amine;N'-[3-(1-methylpyrrolidin-3-yl)-1H-indol-5-yl]furan-2-carboximidamide;N'-[3-(1-methylpyrrolidin-3-yl)-1H-indol-5-yl]thiophene-2-carboximidamide;methyl thiophene-2-carboximidothioate
SMILESCN1CCC(c2c[nH]c3ccc(/N=C(\N)c4ccco4)cc23)C1.CN1CCC(c2c[nH]c3ccc(/N=C(\N)c4cccs4)cc23)C1.CN1CCC(c2c[nH]c3ccc(N)cc23)C1.CN1CCC(c2c[nH]c3ccc(NCc4ccccc4)cc23)C1.[H]/N=C(\SC)c1cccs1.[H]/N=C(\SCc1ccccc1)c1ccco1
InChIInChI=1S/C20H23N3.C18H20N4O.C18H20N4S.C13H17N3.C12H11NOS.C6H7NS2/c1-23-10-9-16(14-23)19-13-22-20-8-7-17(11-18(19)20)21-12-15-5-3-2-4-6-15;2*1-22-7-6-12(11-22)15-10-20-16-5-4-13(9-14(15)16)21-18(19)17-3-2-8-23-17;1-16-5-4-9(8-16)12-7-15-13-3-2-10(14)6-11(12)13;13-12(11-7-4-8-14-11)15-9-10-5-2-1-3-6-10;1-8-6(7)5-3-2-4-9-5/h2-8,11,13,16,21-22H,9-10,12,14H2,1H3;2*2-5,8-10,12,20H,6-7,11H2,1H3,(H2,19,21);2-3,6-7,9,15H,4-5,8,14H2,1H3;1-8,13H,9H2;2-4,7H,1H3/b;;;;13-12-;7-6-
InChIKeyKJSMHHGUJHFZEV-JUHUETORSA-N
MW1528.12 g/mol
LogP19.25
Rot. Bonds15

About benzyl furan-2-carboximidothioate;N-benzyl-3-(1-methylpyrrolidin-3-yl)-1H-indol-5-amine;3-(1-methylpyrrolidin-3-yl)-1H-indol-5-amine;N'-[3-(1-methylpyrrolidin-3-yl)-1H-indol-5-yl]furan-2-carboximidamide;N'-[3-(1-methylpyrrolidin-3-yl)-1H-indol-5-yl]thiophene-2-carboximidamide;methyl thiophene-2-carboximidothioate

benzyl furan-2-carboximidothioate;N-benzyl-3-(1-methylpyrrolidin-3-yl)-1H-indol-5-amine;3-(1-methylpyrrolidin-3-yl)-1H-indol-5-amine;N'-[3-(1-methylpyrrolidin-3-yl)-1H-indol-5-yl]furan-2-carboximidamide;N'-[3-(1-methylpyrrolidin-3-yl)-1H-indol-5-yl]thiophene-2-carboximidamide;methyl thiophene-2-carboximidothioate (PubChem CID 159154565) has the molecular formula C87H98N16O2S4 and a molecular weight of 1528.12 g/mol. Its IUPAC name is benzyl furan-2-carboximidothioate;N-benzyl-3-(1-methylpyrrolidin-3-yl)-1H-indol-5-amine;3-(1-methylpyrrolidin-3-yl)-1H-indol-5-amine;N'-[3-(1-methylpyrrolidin-3-yl)-1H-indol-5-yl]furan-2-carboximidamide;N'-[3-(1-methylpyrrolidin-3-yl)-1H-indol-5-yl]thiophene-2-carboximidamide;methyl thiophene-2-carboximidothioate.

Molecular Properties

Compound Namebenzyl furan-2-carboximidothioate;N-benzyl-3-(1-methylpyrrolidin-3-yl)-1H-indol-5-amine;3-(1-methylpyrrolidin-3-yl)-1H-indol-5-amine;N'-[3-(1-methylpyrrolidin-3-yl)-1H-indol-5-yl]furan-2-carboximidamide;N'-[3-(1-methylpyrrolidin-3-yl)-1H-indol-5-yl]thiophene-2-carboximidamide;methyl thiophene-2-carboximidothioate
PubChem CID159154565
Molecular FormulaC87H98N16O2S4
Molecular Weight1528.12 g/mol
Exact Mass1526.69
IUPAC Namebenzyl furan-2-carboximidothioate;N-benzyl-3-(1-methylpyrrolidin-3-yl)-1H-indol-5-amine;3-(1-methylpyrrolidin-3-yl)-1H-indol-5-amine;N'-[3-(1-methylpyrrolidin-3-yl)-1H-indol-5-yl]furan-2-carboximidamide;N'-[3-(1-methylpyrrolidin-3-yl)-1H-indol-5-yl]thiophene-2-carboximidamide;methyl thiophene-2-carboximidothioate
SMILESCN1CCC(c2c[nH]c3ccc(/N=C(\N)c4ccco4)cc23)C1.CN1CCC(c2c[nH]c3ccc(/N=C(\N)c4cccs4)cc23)C1.CN1CCC(c2c[nH]c3ccc(N)cc23)C1.CN1CCC(c2c[nH]c3ccc(NCc4ccccc4)cc23)C1.[H]/N=C(\SC)c1cccs1.[H]/N=C(\SCc1ccccc1)c1ccco1
InChIInChI=1S/C20H23N3.C18H20N4O.C18H20N4S.C13H17N3.C12H11NOS.C6H7NS2/c1-23-10-9-16(14-23)19-13-22-20-8-7-17(11-18(19)20)21-12-15-5-3-2-4-6-15;2*1-22-7-6-12(11-22)15-10-20-16-5-4-13(9-14(15)16)21-18(19)17-3-2-8-23-17;1-16-5-4-9(8-16)12-7-15-13-3-2-10(14)6-11(12)13;13-12(11-7-4-8-14-11)15-9-10-5-2-1-3-6-10;1-8-6(7)5-3-2-4-9-5/h2-8,11,13,16,21-22H,9-10,12,14H2,1H3;2*2-5,8-10,12,20H,6-7,11H2,1H3,(H2,19,21);2-3,6-7,9,15H,4-5,8,14H2,1H3;1-8,13H,9H2;2-4,7H,1H3/b;;;;13-12-;7-6-
InChIKeyKJSMHHGUJHFZEV-JUHUETORSA-N
XLogP19.25
TPSA264.91 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms109
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001528.12
LogP ≤ 519.25
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze benzyl furan-2-carboximidothioate;N-benzyl-3-(1-methylpyrrolidin-3-yl)-1H-indol-5-amine;3-(1-methylpyrrolidin-3-yl)-1H-indol-5-amine;N'-[3-(1-methylpyrrolidin-3-yl)-1H-indol-5-yl]furan-2-carboximidamide;N'-[3-(1-methylpyrrolidin-3-yl)-1H-indol-5-yl]thiophene-2-carboximidamide;methyl thiophene-2-carboximidothioate with MolForge

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Related Compounds

N'-[1-[[4-[5-[[amino(thiophen-2-yl)methylidene]amino]-1H-indol-3-yl]cyclohexyl]-methylamino]-3-(1-methylpyrrolidin-3-yl)indol-5-yl]furan-2-carboximidamide
CID 88972142
1-(furan-2-yl)-2-[3-(1-methylpyrrolidin-3-yl)-1H-indol-5-yl]ethanimine;4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]-N,N-dimethylcyclohexan-1-amine;4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]-N,N-dimethylcyclohex-3-en-1-amine
CID 123653830
2-[3-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-5-yl]-1-(furan-2-yl)ethanimine;2-[3-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-5-yl]-1-thiophen-2-ylethanimine;2-[3-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-1H-indol-5-yl]-1-thiophen-2-ylethanimine
CID 123724688
benzyl furan-2-carboximidothioate;N'-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]furan-2-carboximidamide;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitro-1H-indole;N'-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]furan-2-carboximidamide;hydrobromide
CID 157094338
N'-[1-[4-(dimethylamino)butyl]indol-6-yl]thiophene-2-carboximidamide;N'-[1-(1-methylazepan-4-yl)indol-6-yl]thiophene-2-carboximidamide;N'-[1-(3-morpholin-4-ylpropyl)indol-6-yl]furan-2-carboximidamide;N'-[1-(3-morpholin-4-ylpropyl)indol-6-yl]thiophene-2-carboximidamide;N'-[1-(3-morpholin-4-ylpropyl)indol-6-yl]thiophene-3-carboximidamide
CID 157267610
N-[3-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]furan-2-carboxamide;N-[3-(1-hexyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]thiophene-3-carboxamide
CID 157281476
benzene;1-benzofuran;2-benzofuran;1-benzothiophene;2-benzothiophene;furan;1H-indole;2H-isoindole;naphthalene;1H-pyrrole;thiophene
CID 157421849
benzyl furan-2-carboximidothioate;1-(furan-2-yl)-2-[3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]ethanimine;3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-amine;hydrobromide;dihydrochloride
CID 157491587
benzyl furan-2-carboximidothioate;1-(furan-2-yl)-2-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]ethanimine;3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-amine;hydrobromide;dihydrochloride
CID 157491588
2-[3-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-5-yl]-1-(furan-2-yl)ethanimine;2-[3-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-5-yl]-1-thiophen-2-ylethanimine;2-[3-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-1H-indol-5-yl]-1-thiophen-2-ylethanimine;N-ethyl-4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]cyclohexan-1-amine;2-[3-(3-fluoro-1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]-1-thiophen-2-ylethanimine;2-[3-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]-1H-indol-5-yl]-1-thiophen-2-ylethanimine;methane
CID 157563357
2-[4-[3,5-bis[4-(furan-2-yl)thiophen-3-yl]phenyl]thiophen-3-yl]furan;1-[4-[3,5-bis(4-pyrrol-1-ylthiophen-3-yl)phenyl]thiophen-3-yl]pyrrole;2-[4-[3,5-bis[4-(1H-pyrrol-2-yl)thiophen-3-yl]phenyl]thiophen-3-yl]-1H-pyrrole;3-[3,5-bis(4-thiophen-3-ylthiophen-3-yl)phenyl]-4-thiophen-3-ylthiophene
CID 157582055
N'-[3-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-5-yl]furan-2-carboximidamide;N'-[3-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-5-yl]thiophene-2-carboximidamide;N'-[3-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-1H-indol-5-yl]thiophene-2-carboximidamide;N'-[3-[4-(dimethylamino)cyclohexen-1-yl]-1H-indol-5-yl]thiophene-2-carboximidamide;N'-[3-[4-(dimethylamino)cyclohexyl]-1H-indol-5-yl]thiophene-2-carboximidamide;N'-[3-[4-(ethylamino)cyclohexyl]-1H-indol-5-yl]thiophene-2-carboximidamide
CID 157715231

Frequently Asked Questions

What is the IUPAC name of benzyl furan-2-carboximidothioate;N-benzyl-3-(1-methylpyrrolidin-3-yl)-1H-indol-5-amine;3-(1-methylpyrrolidin-3-yl)-1H-indol-5-amine;N'-[3-(1-methylpyrrolidin-3-yl)-1H-indol-5-yl]furan-2-carboximidamide;N'-[3-(1-methylpyrrolidin-3-yl)-1H-indol-5-yl]thiophene-2-carboximidamide;methyl thiophene-2-carboximidothioate?
The IUPAC name of benzyl furan-2-carboximidothioate;N-benzyl-3-(1-methylpyrrolidin-3-yl)-1H-indol-5-amine;3-(1-methylpyrrolidin-3-yl)-1H-indol-5-amine;N'-[3-(1-methylpyrrolidin-3-yl)-1H-indol-5-yl]furan-2-carboximidamide;N'-[3-(1-methylpyrrolidin-3-yl)-1H-indol-5-yl]thiophene-2-carboximidamide;methyl thiophene-2-carboximidothioate (CID 159154565) is benzyl furan-2-carboximidothioate;N-benzyl-3-(1-methylpyrrolidin-3-yl)-1H-indol-5-amine;3-(1-methylpyrrolidin-3-yl)-1H-indol-5-amine;N'-[3-(1-methylpyrrolidin-3-yl)-1H-indol-5-yl]furan-2-carboximidamide;N'-[3-(1-methylpyrrolidin-3-yl)-1H-indol-5-yl]thiophene-2-carboximidamide;methyl thiophene-2-carboximidothioate.
What is the SMILES notation for benzyl furan-2-carboximidothioate;N-benzyl-3-(1-methylpyrrolidin-3-yl)-1H-indol-5-amine;3-(1-methylpyrrolidin-3-yl)-1H-indol-5-amine;N'-[3-(1-methylpyrrolidin-3-yl)-1H-indol-5-yl]furan-2-carboximidamide;N'-[3-(1-methylpyrrolidin-3-yl)-1H-indol-5-yl]thiophene-2-carboximidamide;methyl thiophene-2-carboximidothioate?
The canonical SMILES for benzyl furan-2-carboximidothioate;N-benzyl-3-(1-methylpyrrolidin-3-yl)-1H-indol-5-amine;3-(1-methylpyrrolidin-3-yl)-1H-indol-5-amine;N'-[3-(1-methylpyrrolidin-3-yl)-1H-indol-5-yl]furan-2-carboximidamide;N'-[3-(1-methylpyrrolidin-3-yl)-1H-indol-5-yl]thiophene-2-carboximidamide;methyl thiophene-2-carboximidothioate is CN1CCC(c2c[nH]c3ccc(/N=C(\N)c4ccco4)cc23)C1.CN1CCC(c2c[nH]c3ccc(/N=C(\N)c4cccs4)cc23)C1.CN1CCC(c2c[nH]c3ccc(N)cc23)C1.CN1CCC(c2c[nH]c3ccc(NCc4ccccc4)cc23)C1.[H]/N=C(\SC)c1cccs1.[H]/N=C(\SCc1ccccc1)c1ccco1.
What is the InChIKey of benzyl furan-2-carboximidothioate;N-benzyl-3-(1-methylpyrrolidin-3-yl)-1H-indol-5-amine;3-(1-methylpyrrolidin-3-yl)-1H-indol-5-amine;N'-[3-(1-methylpyrrolidin-3-yl)-1H-indol-5-yl]furan-2-carboximidamide;N'-[3-(1-methylpyrrolidin-3-yl)-1H-indol-5-yl]thiophene-2-carboximidamide;methyl thiophene-2-carboximidothioate?
The InChIKey is KJSMHHGUJHFZEV-JUHUETORSA-N. The full InChI is InChI=1S/C20H23N3.C18H20N4O.C18H20N4S.C13H17N3.C12H11NOS.C6H7NS2/c1-23-10-9-16(14-23)19-13-22-20-8-7-17(11-18(19)20)21-12-15-5-3-2-4-6-15;2*1-22-7-6-12(11-22)15-10-20-16-5-4-13(9-14(15)16)21-18(19)17-3-2-8-23-17;1-16-5-4-9(8-16)12-7-15-13-3-2-10(14)6-11(12)13;13-12(11-7-4-8-14-11)15-9-10-5-2-1-3-6-10;1-8-6(7)5-3-2-4-9-5/h2-8,11,13,16,21-22H,9-10,12,14H2,1H3;2*2-5,8-10,12,20H,6-7,11H2,1H3,(H2,19,21);2-3,6-7,9,15H,4-5,8,14H2,1H3;1-8,13H,9H2;2-4,7H,1H3/b;;;;13-12-;7-6-.
What are the key properties of benzyl furan-2-carboximidothioate;N-benzyl-3-(1-methylpyrrolidin-3-yl)-1H-indol-5-amine;3-(1-methylpyrrolidin-3-yl)-1H-indol-5-amine;N'-[3-(1-methylpyrrolidin-3-yl)-1H-indol-5-yl]furan-2-carboximidamide;N'-[3-(1-methylpyrrolidin-3-yl)-1H-indol-5-yl]thiophene-2-carboximidamide;methyl thiophene-2-carboximidothioate?
benzyl furan-2-carboximidothioate;N-benzyl-3-(1-methylpyrrolidin-3-yl)-1H-indol-5-amine;3-(1-methylpyrrolidin-3-yl)-1H-indol-5-amine;N'-[3-(1-methylpyrrolidin-3-yl)-1H-indol-5-yl]furan-2-carboximidamide;N'-[3-(1-methylpyrrolidin-3-yl)-1H-indol-5-yl]thiophene-2-carboximidamide;methyl thiophene-2-carboximidothioate has a molecular weight of 1528.12 g/mol, XLogP of 19.25, 15 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl furan-2-carboximidothioate;N-benzyl-3-(1-methylpyrrolidin-3-yl)-1H-indol-5-amine;3-(1-methylpyrrolidin-3-yl)-1H-indol-5-amine;N'-[3-(1-methylpyrrolidin-3-yl)-1H-indol-5-yl]furan-2-carboximidamide;N'-[3-(1-methylpyrrolidin-3-yl)-1H-indol-5-yl]thiophene-2-carboximidamide;methyl thiophene-2-carboximidothioate is sourced from PubChem (CID 159154565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).