cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1S)-2,2,2-trichloro-1-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]cyclopropane-1-carboxamide

C22H25Cl5N4O2S — CID 1427674

About cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1S)-2,2,2-trichloro-1-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]cyclopropane-1-carboxamide

cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1S)-2,2,2-trichloro-1-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]cyclopropane-1-carboxamide (PubChem CID 1427674) has the molecular formula C22H25Cl5N4O2S and a molecular weight of 586.80 g/mol. Its IUPAC name is cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1S)-2,2,2-trichloro-1-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1S)-2,2,2-trichloro-1-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]cyclopropane-1-carboxamide
• PubChem CID: 1427674
• Molecular Formula: C22H25Cl5N4O2S
• Molecular Weight: 586.80 g/mol
• Exact Mass: 584.01
• IUPAC Name: cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1S)-2,2,2-trichloro-1-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]cyclopropane-1-carboxamide
• SMILES: CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)N[C@@H](NC(=S)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl
• InChI: InChI=1S/C22H25Cl5N4O2S/c1-21(2)13(7-15(23)24)17(21)18(33)28-19(22(25,26)27)29-20(34)30-8-11-6-12(10-30)14-4-3-5-16(32)31(14)9-11/h3-5,7,11-13,17,19H,6,8-10H2,1-2H3,(H,28,33)(H,29,34)/t11-,12-,13-,17+,19+/m1/s1
• InChIKey: DRALDEYSNGRUOW-RCPPJIFFSA-N
• XLogP: 4.55
• TPSA: 66.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.80
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1S)-2,2,2-trichloro-1-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]cyclopropane-1-carboxamide?

The IUPAC name of cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1S)-2,2,2-trichloro-1-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]cyclopropane-1-carboxamide (CID 1427674) is cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1S)-2,2,2-trichloro-1-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]cyclopropane-1-carboxamide.

What is the SMILES notation for cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1S)-2,2,2-trichloro-1-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]cyclopropane-1-carboxamide?

The canonical SMILES for cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1S)-2,2,2-trichloro-1-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]cyclopropane-1-carboxamide is CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)N[C@@H](NC(=S)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl.

What is the InChIKey of cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1S)-2,2,2-trichloro-1-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]cyclopropane-1-carboxamide?

The InChIKey is DRALDEYSNGRUOW-RCPPJIFFSA-N. The full InChI is InChI=1S/C22H25Cl5N4O2S/c1-21(2)13(7-15(23)24)17(21)18(33)28-19(22(25,26)27)29-20(34)30-8-11-6-12(10-30)14-4-3-5-16(32)31(14)9-11/h3-5,7,11-13,17,19H,6,8-10H2,1-2H3,(H,28,33)(H,29,34)/t11-,12-,13-,17+,19+/m1/s1.

What are the key properties of cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1S)-2,2,2-trichloro-1-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]cyclopropane-1-carboxamide?

cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1S)-2,2,2-trichloro-1-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]cyclopropane-1-carboxamide has a molecular weight of 586.80 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1S)-2,2,2-trichloro-1-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 1427674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).