1-[(E)-[(1E)-1-[4-(dimethylamino)phenyl]-1-(2,2,2-trifluoroethylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]-3-(2,2,2-trifluoroethyl)thiourea

C17H21F6N7S2 — CID 142539582

About 1-[(E)-[(1E)-1-[4-(dimethylamino)phenyl]-1-(2,2,2-trifluoroethylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]-3-(2,2,2-trifluoroethyl)thiourea

1-[(E)-[(1E)-1-[4-(dimethylamino)phenyl]-1-(2,2,2-trifluoroethylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]-3-(2,2,2-trifluoroethyl)thiourea (PubChem CID 142539582) has the molecular formula C17H21F6N7S2 and a molecular weight of 501.53 g/mol. Its IUPAC name is 1-[(E)-[(1E)-1-[4-(dimethylamino)phenyl]-1-(2,2,2-trifluoroethylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]-3-(2,2,2-trifluoroethyl)thiourea.

Molecular Properties

• Compound Name: 1-[(E)-[(1E)-1-[4-(dimethylamino)phenyl]-1-(2,2,2-trifluoroethylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]-3-(2,2,2-trifluoroethyl)thiourea
• PubChem CID: 142539582
• Molecular Formula: C17H21F6N7S2
• Molecular Weight: 501.53 g/mol
• Exact Mass: 501.12
• IUPAC Name: 1-[(E)-[(1E)-1-[4-(dimethylamino)phenyl]-1-(2,2,2-trifluoroethylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]-3-(2,2,2-trifluoroethyl)thiourea
• SMILES: CC(=N\NC(=S)NCC(F)(F)F)/C(=N/NC(=S)NCC(F)(F)F)c1ccc(N(C)C)cc1
• InChI: InChI=1S/C17H21F6N7S2/c1-10(26-28-14(31)24-8-16(18,19)20)13(11-4-6-12(7-5-11)30(2)3)27-29-15(32)25-9-17(21,22)23/h4-7H,8-9H2,1-3H3,(H2,24,28,31)(H2,25,29,32)/b26-10+,27-13-
• InChIKey: VVEIUNVVFMVCLI-KSMAYKRVSA-N
• XLogP: 2.89
• TPSA: 76.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.53
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[(1E)-1-[4-(dimethylamino)phenyl]-1-(2,2,2-trifluoroethylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]-3-(2,2,2-trifluoroethyl)thiourea?

The IUPAC name of 1-[(E)-[(1E)-1-[4-(dimethylamino)phenyl]-1-(2,2,2-trifluoroethylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]-3-(2,2,2-trifluoroethyl)thiourea (CID 142539582) is 1-[(E)-[(1E)-1-[4-(dimethylamino)phenyl]-1-(2,2,2-trifluoroethylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]-3-(2,2,2-trifluoroethyl)thiourea.

What is the SMILES notation for 1-[(E)-[(1E)-1-[4-(dimethylamino)phenyl]-1-(2,2,2-trifluoroethylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]-3-(2,2,2-trifluoroethyl)thiourea?

The canonical SMILES for 1-[(E)-[(1E)-1-[4-(dimethylamino)phenyl]-1-(2,2,2-trifluoroethylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]-3-(2,2,2-trifluoroethyl)thiourea is CC(=N\NC(=S)NCC(F)(F)F)/C(=N/NC(=S)NCC(F)(F)F)c1ccc(N(C)C)cc1.

What is the InChIKey of 1-[(E)-[(1E)-1-[4-(dimethylamino)phenyl]-1-(2,2,2-trifluoroethylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]-3-(2,2,2-trifluoroethyl)thiourea?

The InChIKey is VVEIUNVVFMVCLI-KSMAYKRVSA-N. The full InChI is InChI=1S/C17H21F6N7S2/c1-10(26-28-14(31)24-8-16(18,19)20)13(11-4-6-12(7-5-11)30(2)3)27-29-15(32)25-9-17(21,22)23/h4-7H,8-9H2,1-3H3,(H2,24,28,31)(H2,25,29,32)/b26-10+,27-13-.

What are the key properties of 1-[(E)-[(1E)-1-[4-(dimethylamino)phenyl]-1-(2,2,2-trifluoroethylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]-3-(2,2,2-trifluoroethyl)thiourea?

1-[(E)-[(1E)-1-[4-(dimethylamino)phenyl]-1-(2,2,2-trifluoroethylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]-3-(2,2,2-trifluoroethyl)thiourea has a molecular weight of 501.53 g/mol, XLogP of 2.89, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-[(1E)-1-[4-(dimethylamino)phenyl]-1-(2,2,2-trifluoroethylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]-3-(2,2,2-trifluoroethyl)thiourea is sourced from PubChem (CID 142539582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).