(1S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide

C19H17ClF3N3OS — CID 131664581

About (1S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide

(1S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide (PubChem CID 131664581) has the molecular formula C19H17ClF3N3OS and a molecular weight of 427.88 g/mol. Its IUPAC name is (1S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide.

Molecular Properties

• Compound Name: (1S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
• PubChem CID: 131664581
• Molecular Formula: C19H17ClF3N3OS
• Molecular Weight: 427.88 g/mol
• Exact Mass: 427.07
• IUPAC Name: (1S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
• SMILES: O=c1cccc2n1CC1C[C@H]2CN(C(=S)Nc2cc(C(F)(F)F)ccc2Cl)C1
• InChI: InChI=1S/C19H17ClF3N3OS/c20-14-5-4-13(19(21,22)23)7-15(14)24-18(28)25-8-11-6-12(10-25)16-2-1-3-17(27)26(16)9-11/h1-5,7,11-12H,6,8-10H2,(H,24,28)/t11?,12-/m0/s1
• InChIKey: CRFOFYRSIBPBIW-KIYNQFGBSA-N
• XLogP: 4.34
• TPSA: 37.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.88
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide?

The IUPAC name of (1S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide (CID 131664581) is (1S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide.

What is the SMILES notation for (1S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide?

The canonical SMILES for (1S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide is O=c1cccc2n1CC1C[C@H]2CN(C(=S)Nc2cc(C(F)(F)F)ccc2Cl)C1.

What is the InChIKey of (1S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide?

The InChIKey is CRFOFYRSIBPBIW-KIYNQFGBSA-N. The full InChI is InChI=1S/C19H17ClF3N3OS/c20-14-5-4-13(19(21,22)23)7-15(14)24-18(28)25-8-11-6-12(10-25)16-2-1-3-17(27)26(16)9-11/h1-5,7,11-12H,6,8-10H2,(H,24,28)/t11?,12-/m0/s1.

What are the key properties of (1S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide?

(1S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide has a molecular weight of 427.88 g/mol, XLogP of 4.34, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide is sourced from PubChem (CID 131664581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).