(4S,4aS,5aR,12aR)-9-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-4,7-bis(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide

C32H33F6N5O7S — CID 134184972

About (4S,4aS,5aR,12aR)-9-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-4,7-bis(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-9-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-4,7-bis(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide (PubChem CID 134184972) has the molecular formula C32H33F6N5O7S and a molecular weight of 745.70 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-9-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-4,7-bis(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aR)-9-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-4,7-bis(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
• PubChem CID: 134184972
• Molecular Formula: C32H33F6N5O7S
• Molecular Weight: 745.70 g/mol
• Exact Mass: 745.20
• IUPAC Name: (4S,4aS,5aR,12aR)-9-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-4,7-bis(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
• SMILES: CN(C)c1cc(NC(=S)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2O
• InChI: InChI=1S/C32H33F6N5O7S/c1-42(2)18-10-17(41-29(51)40-14-8-12(31(33,34)35)7-13(9-14)32(36,37)38)23(44)20-15(18)5-11-6-16-22(43(3)4)25(46)21(28(39)49)27(48)30(16,50)26(47)19(11)24(20)45/h7-11,16,21-22,25,44-46,50H,5-6H2,1-4H3,(H2,39,49)(H2,40,41,51)/t11-,16-,21?,22-,25?,30-/m0/s1
• InChIKey: QKLZRZLBZDVFMM-OIGSBMNPSA-N
• XLogP: 3.04
• TPSA: 188.69 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.70
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-9-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-4,7-bis(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aR)-9-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-4,7-bis(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide (CID 134184972) is (4S,4aS,5aR,12aR)-9-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-4,7-bis(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aR)-9-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-4,7-bis(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aR)-9-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-4,7-bis(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide is CN(C)c1cc(NC(=S)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2O.

What is the InChIKey of (4S,4aS,5aR,12aR)-9-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-4,7-bis(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?

The InChIKey is QKLZRZLBZDVFMM-OIGSBMNPSA-N. The full InChI is InChI=1S/C32H33F6N5O7S/c1-42(2)18-10-17(41-29(51)40-14-8-12(31(33,34)35)7-13(9-14)32(36,37)38)23(44)20-15(18)5-11-6-16-22(43(3)4)25(46)21(28(39)49)27(48)30(16,50)26(47)19(11)24(20)45/h7-11,16,21-22,25,44-46,50H,5-6H2,1-4H3,(H2,39,49)(H2,40,41,51)/t11-,16-,21?,22-,25?,30-/m0/s1.

What are the key properties of (4S,4aS,5aR,12aR)-9-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-4,7-bis(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?

(4S,4aS,5aR,12aR)-9-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-4,7-bis(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide has a molecular weight of 745.70 g/mol, XLogP of 3.04, 5 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aR)-9-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-4,7-bis(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide is sourced from PubChem (CID 134184972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).