[3-[[3-[[7-[3-[(3-isocyanatophenyl)carbamoyl-methylamino]propylcarbamothioylamino]-9H-fluoren-2-yl]carbamothioylamino]propyl-methylcarbamoyl]amino]phenyl] cyanate

C39H40N10O4S2 — CID 58098514

IUPAC[3-[[3-[[7-[3-[(3-isocyanatophenyl)carbamoyl-methylamino]propylcarbamothioylamino]-9H-fluoren-2-yl]carbamothioylamino]propyl-methylcarbamoyl]amino]phenyl] cyanate
SMILESCN(CCCNC(=S)Nc1ccc2c(c1)Cc1cc(NC(=S)NCCCN(C)C(=O)Nc3cccc(OC#N)c3)ccc1-2)C(=O)Nc1cccc(N=C=O)c1
InChIInChI=1S/C39H40N10O4S2/c1-48(38(51)46-29-8-3-7-28(22-29)43-25-50)17-5-15-41-36(54)44-31-11-13-34-26(20-31)19-27-21-32(12-14-35(27)34)45-37(55)42-16-6-18-49(2)39(52)47-30-9-4-10-33(23-30)53-24-40/h3-4,7-14,20-23H,5-6,15-19H2,1-2H3,(H,46,51)(H,47,52)(H2,41,44,54)(H2,42,45,55)
InChIKeyIUXYEAPEKGKQIM-UHFFFAOYSA-N
MW776.95 g/mol
LogP6.77
Rot. Bonds14

About [3-[[3-[[7-[3-[(3-isocyanatophenyl)carbamoyl-methylamino]propylcarbamothioylamino]-9H-fluoren-2-yl]carbamothioylamino]propyl-methylcarbamoyl]amino]phenyl] cyanate

[3-[[3-[[7-[3-[(3-isocyanatophenyl)carbamoyl-methylamino]propylcarbamothioylamino]-9H-fluoren-2-yl]carbamothioylamino]propyl-methylcarbamoyl]amino]phenyl] cyanate (PubChem CID 58098514) has the molecular formula C39H40N10O4S2 and a molecular weight of 776.95 g/mol. Its IUPAC name is [3-[[3-[[7-[3-[(3-isocyanatophenyl)carbamoyl-methylamino]propylcarbamothioylamino]-9H-fluoren-2-yl]carbamothioylamino]propyl-methylcarbamoyl]amino]phenyl] cyanate.

Molecular Properties

Compound Name[3-[[3-[[7-[3-[(3-isocyanatophenyl)carbamoyl-methylamino]propylcarbamothioylamino]-9H-fluoren-2-yl]carbamothioylamino]propyl-methylcarbamoyl]amino]phenyl] cyanate
PubChem CID58098514
Molecular FormulaC39H40N10O4S2
Molecular Weight776.95 g/mol
Exact Mass776.27
IUPAC Name[3-[[3-[[7-[3-[(3-isocyanatophenyl)carbamoyl-methylamino]propylcarbamothioylamino]-9H-fluoren-2-yl]carbamothioylamino]propyl-methylcarbamoyl]amino]phenyl] cyanate
SMILESCN(CCCNC(=S)Nc1ccc2c(c1)Cc1cc(NC(=S)NCCCN(C)C(=O)Nc3cccc(OC#N)c3)ccc1-2)C(=O)Nc1cccc(N=C=O)c1
InChIInChI=1S/C39H40N10O4S2/c1-48(38(51)46-29-8-3-7-28(22-29)43-25-50)17-5-15-41-36(54)44-31-11-13-34-26(20-31)19-27-21-32(12-14-35(27)34)45-37(55)42-16-6-18-49(2)39(52)47-30-9-4-10-33(23-30)53-24-40/h3-4,7-14,20-23H,5-6,15-19H2,1-2H3,(H,46,51)(H,47,52)(H2,41,44,54)(H2,42,45,55)
InChIKeyIUXYEAPEKGKQIM-UHFFFAOYSA-N
XLogP6.77
TPSA175.25 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500776.95
LogP ≤ 56.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[[3-[[7-[3-[(3-isocyanatophenyl)carbamoyl-methylamino]propylcarbamothioylamino]-9H-fluoren-2-yl]carbamothioylamino]propyl-methylcarbamoyl]amino]phenyl] cyanate?
The IUPAC name of [3-[[3-[[7-[3-[(3-isocyanatophenyl)carbamoyl-methylamino]propylcarbamothioylamino]-9H-fluoren-2-yl]carbamothioylamino]propyl-methylcarbamoyl]amino]phenyl] cyanate (CID 58098514) is [3-[[3-[[7-[3-[(3-isocyanatophenyl)carbamoyl-methylamino]propylcarbamothioylamino]-9H-fluoren-2-yl]carbamothioylamino]propyl-methylcarbamoyl]amino]phenyl] cyanate.
What is the SMILES notation for [3-[[3-[[7-[3-[(3-isocyanatophenyl)carbamoyl-methylamino]propylcarbamothioylamino]-9H-fluoren-2-yl]carbamothioylamino]propyl-methylcarbamoyl]amino]phenyl] cyanate?
The canonical SMILES for [3-[[3-[[7-[3-[(3-isocyanatophenyl)carbamoyl-methylamino]propylcarbamothioylamino]-9H-fluoren-2-yl]carbamothioylamino]propyl-methylcarbamoyl]amino]phenyl] cyanate is CN(CCCNC(=S)Nc1ccc2c(c1)Cc1cc(NC(=S)NCCCN(C)C(=O)Nc3cccc(OC#N)c3)ccc1-2)C(=O)Nc1cccc(N=C=O)c1.
What is the InChIKey of [3-[[3-[[7-[3-[(3-isocyanatophenyl)carbamoyl-methylamino]propylcarbamothioylamino]-9H-fluoren-2-yl]carbamothioylamino]propyl-methylcarbamoyl]amino]phenyl] cyanate?
The InChIKey is IUXYEAPEKGKQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40N10O4S2/c1-48(38(51)46-29-8-3-7-28(22-29)43-25-50)17-5-15-41-36(54)44-31-11-13-34-26(20-31)19-27-21-32(12-14-35(27)34)45-37(55)42-16-6-18-49(2)39(52)47-30-9-4-10-33(23-30)53-24-40/h3-4,7-14,20-23H,5-6,15-19H2,1-2H3,(H,46,51)(H,47,52)(H2,41,44,54)(H2,42,45,55).
What are the key properties of [3-[[3-[[7-[3-[(3-isocyanatophenyl)carbamoyl-methylamino]propylcarbamothioylamino]-9H-fluoren-2-yl]carbamothioylamino]propyl-methylcarbamoyl]amino]phenyl] cyanate?
[3-[[3-[[7-[3-[(3-isocyanatophenyl)carbamoyl-methylamino]propylcarbamothioylamino]-9H-fluoren-2-yl]carbamothioylamino]propyl-methylcarbamoyl]amino]phenyl] cyanate has a molecular weight of 776.95 g/mol, XLogP of 6.77, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-[[7-[3-[(3-isocyanatophenyl)carbamoyl-methylamino]propylcarbamothioylamino]-9H-fluoren-2-yl]carbamothioylamino]propyl-methylcarbamoyl]amino]phenyl] cyanate is sourced from PubChem (CID 58098514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).