acetonitrile;(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-amine;1-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]-3-isoquinolin-5-ylthiourea;5-isothiocyanatoisoquinoline

C56H55N9S2 — CID 157365470

IUPACacetonitrile;(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-amine;1-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]-3-isoquinolin-5-ylthiourea;5-isothiocyanatoisoquinoline
SMILESCC#N.N[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccccc1.S=C(Nc1cccc2cnccc12)N[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccccc1.S=C=Nc1cccc2cnccc12
InChIInChI=1S/C27H26N4S.C17H20N2.C10H6N2S.C2H3N/c32-27(29-25-13-7-12-22-16-28-15-14-23(22)25)30-26-19-31(17-20-8-3-1-4-9-20)18-24(26)21-10-5-2-6-11-21;18-17-13-19(11-14-7-3-1-4-8-14)12-16(17)15-9-5-2-6-10-15;13-7-12-10-3-1-2-8-6-11-5-4-9(8)10;1-2-3/h1-16,24,26H,17-19H2,(H2,29,30,32);1-10,16-17H,11-13,18H2;1-6H;1H3/t24-,26+;16-,17+;;/m00../s1
InChIKeyBJCXSEJBFJJSIB-GHLIIOBKSA-N
MW918.25 g/mol
LogP11.30
Rot. Bonds9

About acetonitrile;(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-amine;1-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]-3-isoquinolin-5-ylthiourea;5-isothiocyanatoisoquinoline

acetonitrile;(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-amine;1-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]-3-isoquinolin-5-ylthiourea;5-isothiocyanatoisoquinoline (PubChem CID 157365470) has the molecular formula C56H55N9S2 and a molecular weight of 918.25 g/mol. Its IUPAC name is acetonitrile;(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-amine;1-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]-3-isoquinolin-5-ylthiourea;5-isothiocyanatoisoquinoline.

Molecular Properties

Compound Nameacetonitrile;(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-amine;1-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]-3-isoquinolin-5-ylthiourea;5-isothiocyanatoisoquinoline
PubChem CID157365470
Molecular FormulaC56H55N9S2
Molecular Weight918.25 g/mol
Exact Mass917.40
IUPAC Nameacetonitrile;(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-amine;1-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]-3-isoquinolin-5-ylthiourea;5-isothiocyanatoisoquinoline
SMILESCC#N.N[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccccc1.S=C(Nc1cccc2cnccc12)N[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccccc1.S=C=Nc1cccc2cnccc12
InChIInChI=1S/C27H26N4S.C17H20N2.C10H6N2S.C2H3N/c32-27(29-25-13-7-12-22-16-28-15-14-23(22)25)30-26-19-31(17-20-8-3-1-4-9-20)18-24(26)21-10-5-2-6-11-21;18-17-13-19(11-14-7-3-1-4-8-14)12-16(17)15-9-5-2-6-10-15;13-7-12-10-3-1-2-8-6-11-5-4-9(8)10;1-2-3/h1-16,24,26H,17-19H2,(H2,29,30,32);1-10,16-17H,11-13,18H2;1-6H;1H3/t24-,26+;16-,17+;;/m00../s1
InChIKeyBJCXSEJBFJJSIB-GHLIIOBKSA-N
XLogP11.30
TPSA118.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500918.25
LogP ≤ 511.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze acetonitrile;(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-amine;1-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]-3-isoquinolin-5-ylthiourea;5-isothiocyanatoisoquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-amine;1-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]-3-isoquinolin-5-ylthiourea;5-isothiocyanatoisoquinoline?
The IUPAC name of 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) is acetonitrile;(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-amine;1-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]-3-isoquinolin-5-ylthiourea;5-isothiocyanatoisoquinoline.
What is the SMILES notation for acetonitrile;(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-amine;1-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]-3-isoquinolin-5-ylthiourea;5-isothiocyanatoisoquinoline?
The canonical SMILES for acetonitrile;(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-amine;1-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]-3-isoquinolin-5-ylthiourea;5-isothiocyanatoisoquinoline is CC#N.N[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccccc1.S=C(Nc1cccc2cnccc12)N[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccccc1.S=C=Nc1cccc2cnccc12.
What is the InChIKey of acetonitrile;(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-amine;1-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]-3-isoquinolin-5-ylthiourea;5-isothiocyanatoisoquinoline?
The InChIKey is BJCXSEJBFJJSIB-GHLIIOBKSA-N. The full InChI is InChI=1S/C27H26N4S.C17H20N2.C10H6N2S.C2H3N/c32-27(29-25-13-7-12-22-16-28-15-14-23(22)25)30-26-19-31(17-20-8-3-1-4-9-20)18-24(26)21-10-5-2-6-11-21;18-17-13-19(11-14-7-3-1-4-8-14)12-16(17)15-9-5-2-6-10-15;13-7-12-10-3-1-2-8-6-11-5-4-9(8)10;1-2-3/h1-16,24,26H,17-19H2,(H2,29,30,32);1-10,16-17H,11-13,18H2;1-6H;1H3/t24-,26+;16-,17+;;/m00../s1.
What are the key properties of acetonitrile;(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-amine;1-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]-3-isoquinolin-5-ylthiourea;5-isothiocyanatoisoquinoline?
acetonitrile;(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-amine;1-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]-3-isoquinolin-5-ylthiourea;5-isothiocyanatoisoquinoline has a molecular weight of 918.25 g/mol, XLogP of 11.30, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-amine;1-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]-3-isoquinolin-5-ylthiourea;5-isothiocyanatoisoquinoline is sourced from PubChem (CID 157365470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).