acetonitrile;tert-butyl (3S,4R)-3-amino-4-phenylpyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-(isoquinolin-5-ylcarbamothioylamino)-4-phenylpyrrolidine-1-carboxylate;1-isoquinolin-5-yl-3-[(3S,4R)-4-phenylpyrrolidin-3-yl]thiourea;5-isothiocyanatoisoquinoline

C72H79N13O4S3 — CID 157314262

IUPACacetonitrile;tert-butyl (3S,4R)-3-amino-4-phenylpyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-(isoquinolin-5-ylcarbamothioylamino)-4-phenylpyrrolidine-1-carboxylate;1-isoquinolin-5-yl-3-[(3S,4R)-4-phenylpyrrolidin-3-yl]thiourea;5-isothiocyanatoisoquinoline
SMILESCC#N.CC(C)(C)OC(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1.CC(C)(C)OC(=O)N1C[C@@H](NC(=S)Nc2cccc3cnccc23)[C@H](c2ccccc2)C1.S=C(Nc1cccc2cnccc12)N[C@@H]1CNC[C@H]1c1ccccc1.S=C=Nc1cccc2cnccc12
InChIInChI=1S/C25H28N4O2S.C20H20N4S.C15H22N2O2.C10H6N2S.C2H3N/c1-25(2,3)31-24(30)29-15-20(17-8-5-4-6-9-17)22(16-29)28-23(32)27-21-11-7-10-18-14-26-13-12-19(18)21;25-20(23-18-8-4-7-15-11-21-10-9-16(15)18)24-19-13-22-12-17(19)14-5-2-1-3-6-14;1-15(2,3)19-14(18)17-9-12(13(16)10-17)11-7-5-4-6-8-11;13-7-12-10-3-1-2-8-6-11-5-4-9(8)10;1-2-3/h4-14,20,22H,15-16H2,1-3H3,(H2,27,28,32);1-11,17,19,22H,12-13H2,(H2,23,24,25);4-8,12-13H,9-10,16H2,1-3H3;1-6H;1H3/t20-,22+;17-,19+;12-,13+;;/m000../s1
InChIKeyBDKDBVBFACCELS-QHEFGNTMSA-N
MW1286.71 g/mol
LogP14.05
Rot. Bonds8

About acetonitrile;tert-butyl (3S,4R)-3-amino-4-phenylpyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-(isoquinolin-5-ylcarbamothioylamino)-4-phenylpyrrolidine-1-carboxylate;1-isoquinolin-5-yl-3-[(3S,4R)-4-phenylpyrrolidin-3-yl]thiourea;5-isothiocyanatoisoquinoline

acetonitrile;tert-butyl (3S,4R)-3-amino-4-phenylpyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-(isoquinolin-5-ylcarbamothioylamino)-4-phenylpyrrolidine-1-carboxylate;1-isoquinolin-5-yl-3-[(3S,4R)-4-phenylpyrrolidin-3-yl]thiourea;5-isothiocyanatoisoquinoline (PubChem CID 157314262) has the molecular formula C72H79N13O4S3 and a molecular weight of 1286.71 g/mol. Its IUPAC name is acetonitrile;tert-butyl (3S,4R)-3-amino-4-phenylpyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-(isoquinolin-5-ylcarbamothioylamino)-4-phenylpyrrolidine-1-carboxylate;1-isoquinolin-5-yl-3-[(3S,4R)-4-phenylpyrrolidin-3-yl]thiourea;5-isothiocyanatoisoquinoline.

Molecular Properties

Compound Nameacetonitrile;tert-butyl (3S,4R)-3-amino-4-phenylpyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-(isoquinolin-5-ylcarbamothioylamino)-4-phenylpyrrolidine-1-carboxylate;1-isoquinolin-5-yl-3-[(3S,4R)-4-phenylpyrrolidin-3-yl]thiourea;5-isothiocyanatoisoquinoline
PubChem CID157314262
Molecular FormulaC72H79N13O4S3
Molecular Weight1286.71 g/mol
Exact Mass1285.55
IUPAC Nameacetonitrile;tert-butyl (3S,4R)-3-amino-4-phenylpyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-(isoquinolin-5-ylcarbamothioylamino)-4-phenylpyrrolidine-1-carboxylate;1-isoquinolin-5-yl-3-[(3S,4R)-4-phenylpyrrolidin-3-yl]thiourea;5-isothiocyanatoisoquinoline
SMILESCC#N.CC(C)(C)OC(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1.CC(C)(C)OC(=O)N1C[C@@H](NC(=S)Nc2cccc3cnccc23)[C@H](c2ccccc2)C1.S=C(Nc1cccc2cnccc12)N[C@@H]1CNC[C@H]1c1ccccc1.S=C=Nc1cccc2cnccc12
InChIInChI=1S/C25H28N4O2S.C20H20N4S.C15H22N2O2.C10H6N2S.C2H3N/c1-25(2,3)31-24(30)29-15-20(17-8-5-4-6-9-17)22(16-29)28-23(32)27-21-11-7-10-18-14-26-13-12-19(18)21;25-20(23-18-8-4-7-15-11-21-10-9-16(15)18)24-19-13-22-12-17(19)14-5-2-1-3-6-14;1-15(2,3)19-14(18)17-9-12(13(16)10-17)11-7-5-4-6-8-11;13-7-12-10-3-1-2-8-6-11-5-4-9(8)10;1-2-3/h4-14,20,22H,15-16H2,1-3H3,(H2,27,28,32);1-11,17,19,22H,12-13H2,(H2,23,24,25);4-8,12-13H,9-10,16H2,1-3H3;1-6H;1H3/t20-,22+;17-,19+;12-,13+;;/m000../s1
InChIKeyBDKDBVBFACCELS-QHEFGNTMSA-N
XLogP14.05
TPSA220.07 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001286.71
LogP ≤ 514.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze acetonitrile;tert-butyl (3S,4R)-3-amino-4-phenylpyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-(isoquinolin-5-ylcarbamothioylamino)-4-phenylpyrrolidine-1-carboxylate;1-isoquinolin-5-yl-3-[(3S,4R)-4-phenylpyrrolidin-3-yl]thiourea;5-isothiocyanatoisoquinoline with MolForge

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Related Compounds

(2S)-2-[2-[benzyl-[(1-methylindol-2-yl)methyl]amino]ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid;2-[3-[benzyl(quinolin-4-ylmethyl)amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid
CID 87555462
tert-butyl N-[1-[2-oxo-2-[[3-[5-[[2-[[2-[3-(phenylcarbamoylamino)pyrrolidin-1-yl]acetyl]amino]-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3-pyridinyl]-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]ethyl]pyrrolidin-3-yl]carbamate
CID 142042713
tert-butyl (3S,4R)-3-(isoquinolin-5-ylcarbamothioylamino)-4-phenylpyrrolidine-1-carboxylate
CID 157314264
acetonitrile;(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-amine;1-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]-3-isoquinolin-5-ylthiourea;5-isothiocyanatoisoquinoline
CID 157365470
tert-butyl (3S,4R)-3-(isoquinolin-5-ylcarbamothioyloxy)-4-phenylpyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-(isoquinolin-5-ylcarbamoyloxy)-4-phenylpyrrolidine-1-carboxylate;methane;[(3S,4R)-4-phenylpyrrolidin-3-yl] N-isoquinolin-5-ylcarbamate
CID 158685215
3-[(6aR,9S,10aR)-5-ethenyl-7-methyl-4-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea;3-[(6aR,9S,10aR)-5-ethyl-7-methyl-4-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylthiourea;3-[(6aR,9S,10aR)-5-ethyl-7-methyl-4-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea;urea
CID 159168447
tert-butyl (4S)-3-(isoquinolin-5-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate;(3S,4S)-N-isoquinolin-5-yl-4-phenylpyrrolidine-3-carboxamide;sulfane
CID 159288948
1,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline;2,3-dimethyl-3,4-dihydro-1H-isoquinoline;1,5-dimethylimidazolidin-2-one;1,3-dimethylindole;1,3-dimethylpiperidine;5,6-dimethyl-3,4,5,7-tetrahydropyrrolo[2,3-c]pyridine;2-ethyl-1-methylindole
CID 161894631
tert-butyl (2S)-2-[[[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]carbamothioylamino]methyl]pyrrolidine-1-carboxylate
CID 46189415

Frequently Asked Questions

What is the IUPAC name of acetonitrile;tert-butyl (3S,4R)-3-amino-4-phenylpyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-(isoquinolin-5-ylcarbamothioylamino)-4-phenylpyrrolidine-1-carboxylate;1-isoquinolin-5-yl-3-[(3S,4R)-4-phenylpyrrolidin-3-yl]thiourea;5-isothiocyanatoisoquinoline?
The IUPAC name of acetonitrile;tert-butyl (3S,4R)-3-amino-4-phenylpyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-(isoquinolin-5-ylcarbamothioylamino)-4-phenylpyrrolidine-1-carboxylate;1-isoquinolin-5-yl-3-[(3S,4R)-4-phenylpyrrolidin-3-yl]thiourea;5-isothiocyanatoisoquinoline (CID 157314262) is acetonitrile;tert-butyl (3S,4R)-3-amino-4-phenylpyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-(isoquinolin-5-ylcarbamothioylamino)-4-phenylpyrrolidine-1-carboxylate;1-isoquinolin-5-yl-3-[(3S,4R)-4-phenylpyrrolidin-3-yl]thiourea;5-isothiocyanatoisoquinoline.
What is the SMILES notation for acetonitrile;tert-butyl (3S,4R)-3-amino-4-phenylpyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-(isoquinolin-5-ylcarbamothioylamino)-4-phenylpyrrolidine-1-carboxylate;1-isoquinolin-5-yl-3-[(3S,4R)-4-phenylpyrrolidin-3-yl]thiourea;5-isothiocyanatoisoquinoline?
The canonical SMILES for acetonitrile;tert-butyl (3S,4R)-3-amino-4-phenylpyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-(isoquinolin-5-ylcarbamothioylamino)-4-phenylpyrrolidine-1-carboxylate;1-isoquinolin-5-yl-3-[(3S,4R)-4-phenylpyrrolidin-3-yl]thiourea;5-isothiocyanatoisoquinoline is CC#N.CC(C)(C)OC(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1.CC(C)(C)OC(=O)N1C[C@@H](NC(=S)Nc2cccc3cnccc23)[C@H](c2ccccc2)C1.S=C(Nc1cccc2cnccc12)N[C@@H]1CNC[C@H]1c1ccccc1.S=C=Nc1cccc2cnccc12.
What is the InChIKey of acetonitrile;tert-butyl (3S,4R)-3-amino-4-phenylpyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-(isoquinolin-5-ylcarbamothioylamino)-4-phenylpyrrolidine-1-carboxylate;1-isoquinolin-5-yl-3-[(3S,4R)-4-phenylpyrrolidin-3-yl]thiourea;5-isothiocyanatoisoquinoline?
The InChIKey is BDKDBVBFACCELS-QHEFGNTMSA-N. The full InChI is InChI=1S/C25H28N4O2S.C20H20N4S.C15H22N2O2.C10H6N2S.C2H3N/c1-25(2,3)31-24(30)29-15-20(17-8-5-4-6-9-17)22(16-29)28-23(32)27-21-11-7-10-18-14-26-13-12-19(18)21;25-20(23-18-8-4-7-15-11-21-10-9-16(15)18)24-19-13-22-12-17(19)14-5-2-1-3-6-14;1-15(2,3)19-14(18)17-9-12(13(16)10-17)11-7-5-4-6-8-11;13-7-12-10-3-1-2-8-6-11-5-4-9(8)10;1-2-3/h4-14,20,22H,15-16H2,1-3H3,(H2,27,28,32);1-11,17,19,22H,12-13H2,(H2,23,24,25);4-8,12-13H,9-10,16H2,1-3H3;1-6H;1H3/t20-,22+;17-,19+;12-,13+;;/m000../s1.
What are the key properties of acetonitrile;tert-butyl (3S,4R)-3-amino-4-phenylpyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-(isoquinolin-5-ylcarbamothioylamino)-4-phenylpyrrolidine-1-carboxylate;1-isoquinolin-5-yl-3-[(3S,4R)-4-phenylpyrrolidin-3-yl]thiourea;5-isothiocyanatoisoquinoline?
acetonitrile;tert-butyl (3S,4R)-3-amino-4-phenylpyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-(isoquinolin-5-ylcarbamothioylamino)-4-phenylpyrrolidine-1-carboxylate;1-isoquinolin-5-yl-3-[(3S,4R)-4-phenylpyrrolidin-3-yl]thiourea;5-isothiocyanatoisoquinoline has a molecular weight of 1286.71 g/mol, XLogP of 14.05, 8 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;tert-butyl (3S,4R)-3-amino-4-phenylpyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-(isoquinolin-5-ylcarbamothioylamino)-4-phenylpyrrolidine-1-carboxylate;1-isoquinolin-5-yl-3-[(3S,4R)-4-phenylpyrrolidin-3-yl]thiourea;5-isothiocyanatoisoquinoline is sourced from PubChem (CID 157314262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).