cyanamide;N-cyano-2-[(6S)-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetamide;N,N'-dicyclohexylmethanediimine;1-hydroxypyrrolidine-2,5-dione;2-[(6S)-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetic acid

C47H49F8N11O6S2 — CID 159197906

About cyanamide;N-cyano-2-[(6S)-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetamide;N,N'-dicyclohexylmethanediimine;1-hydroxypyrrolidine-2,5-dione;2-[(6S)-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetic acid

cyanamide;N-cyano-2-[(6S)-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetamide;N,N'-dicyclohexylmethanediimine;1-hydroxypyrrolidine-2,5-dione;2-[(6S)-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetic acid (PubChem CID 159197906) has the molecular formula C47H49F8N11O6S2 and a molecular weight of 1080.10 g/mol. Its IUPAC name is cyanamide;N-cyano-2-[(6S)-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetamide;N,N'-dicyclohexylmethanediimine;1-hydroxypyrrolidine-2,5-dione;2-[(6S)-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetic acid.

Molecular Properties

• Compound Name: cyanamide;N-cyano-2-[(6S)-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetamide;N,N'-dicyclohexylmethanediimine;1-hydroxypyrrolidine-2,5-dione;2-[(6S)-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetic acid
• PubChem CID: 159197906
• Molecular Formula: C47H49F8N11O6S2
• Molecular Weight: 1080.10 g/mol
• Exact Mass: 1079.32
• IUPAC Name: cyanamide;N-cyano-2-[(6S)-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetamide;N,N'-dicyclohexylmethanediimine;1-hydroxypyrrolidine-2,5-dione;2-[(6S)-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetic acid
• SMILES: C(=NC1CCCCC1)=NC1CCCCC1.N#CN.N#CNC(=O)Cc1[nH]c(=S)n2c1C[C@@H](c1c(F)c(F)cc(F)c1F)C2.O=C(O)Cc1[nH]c(=S)n2c1C[C@@H](c1c(F)c(F)cc(F)c1F)C2.O=C1CCC(=O)N1O
• InChI: InChI=1S/C15H10F4N4OS.C14H10F4N2O2S.C13H22N2.C4H5NO3.CH2N2/c16-7-2-8(17)14(19)12(13(7)18)6-1-10-9(3-11(24)21-5-20)22-15(25)23(10)4-6;15-6-2-7(16)13(18)11(12(6)17)5-1-9-8(3-10(21)22)19-14(23)20(9)4-5;1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13;6-3-1-2-4(7)5(3)8;2-1-3/h2,6H,1,3-4H2,(H,21,24)(H,22,25);2,5H,1,3-4H2,(H,19,23)(H,21,22);12-13H,1-10H2;8H,1-2H2;2H2/t6-;5-;;;/m11.../s1
• InChIKey: KOXAUCSNVZWTIR-NWKWVOQLSA-N
• XLogP: 8.43
• TPSA: 263.77 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1080.10
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyanamide;N-cyano-2-[(6S)-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetamide;N,N'-dicyclohexylmethanediimine;1-hydroxypyrrolidine-2,5-dione;2-[(6S)-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetic acid?

The IUPAC name of cyanamide;N-cyano-2-[(6S)-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetamide;N,N'-dicyclohexylmethanediimine;1-hydroxypyrrolidine-2,5-dione;2-[(6S)-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetic acid (CID 159197906) is cyanamide;N-cyano-2-[(6S)-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetamide;N,N'-dicyclohexylmethanediimine;1-hydroxypyrrolidine-2,5-dione;2-[(6S)-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetic acid.

What is the SMILES notation for cyanamide;N-cyano-2-[(6S)-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetamide;N,N'-dicyclohexylmethanediimine;1-hydroxypyrrolidine-2,5-dione;2-[(6S)-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetic acid?

The canonical SMILES for cyanamide;N-cyano-2-[(6S)-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetamide;N,N'-dicyclohexylmethanediimine;1-hydroxypyrrolidine-2,5-dione;2-[(6S)-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetic acid is C(=NC1CCCCC1)=NC1CCCCC1.N#CN.N#CNC(=O)Cc1[nH]c(=S)n2c1C[C@@H](c1c(F)c(F)cc(F)c1F)C2.O=C(O)Cc1[nH]c(=S)n2c1C[C@@H](c1c(F)c(F)cc(F)c1F)C2.O=C1CCC(=O)N1O.

What is the InChIKey of cyanamide;N-cyano-2-[(6S)-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetamide;N,N'-dicyclohexylmethanediimine;1-hydroxypyrrolidine-2,5-dione;2-[(6S)-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetic acid?

The InChIKey is KOXAUCSNVZWTIR-NWKWVOQLSA-N. The full InChI is InChI=1S/C15H10F4N4OS.C14H10F4N2O2S.C13H22N2.C4H5NO3.CH2N2/c16-7-2-8(17)14(19)12(13(7)18)6-1-10-9(3-11(24)21-5-20)22-15(25)23(10)4-6;15-6-2-7(16)13(18)11(12(6)17)5-1-9-8(3-10(21)22)19-14(23)20(9)4-5;1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13;6-3-1-2-4(7)5(3)8;2-1-3/h2,6H,1,3-4H2,(H,21,24)(H,22,25);2,5H,1,3-4H2,(H,19,23)(H,21,22);12-13H,1-10H2;8H,1-2H2;2H2/t6-;5-;;;/m11.../s1.

What are the key properties of cyanamide;N-cyano-2-[(6S)-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetamide;N,N'-dicyclohexylmethanediimine;1-hydroxypyrrolidine-2,5-dione;2-[(6S)-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetic acid?

cyanamide;N-cyano-2-[(6S)-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetamide;N,N'-dicyclohexylmethanediimine;1-hydroxypyrrolidine-2,5-dione;2-[(6S)-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetic acid has a molecular weight of 1080.10 g/mol, XLogP of 8.43, 8 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for cyanamide;N-cyano-2-[(6S)-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetamide;N,N'-dicyclohexylmethanediimine;1-hydroxypyrrolidine-2,5-dione;2-[(6S)-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetic acid is sourced from PubChem (CID 159197906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).